Serelaxin
(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,80S,83S,88R)-6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-88-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-68-(4-aminobutyl)-30-(3-amino-3-oxopropyl)-50-benzyl-33,39-bis[(2S)-butan-2-yl]-12,24,53,65-tetrakis(3-carbamimidamidopropyl)-15-(2-carboxyethyl)-42-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-71-[(1R)-1-hydroxyethyl]-62-(hydroxymethyl)-83-(1H-imidazol-5-ylmethyl)-27,36,56-trimethyl-18,59-bis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,80-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-47-carboxylic acid
Molecular Identity
Serelaxin
(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,80S,83S,88R)-6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-88-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-68-(4-aminobutyl)-30-(3-amino-3-oxopropyl)-50-benzyl-33,39-bis[(2S)-butan-2-yl]-12,24,53,65-tetrakis(3-carbamimidamidopropyl)-15-(2-carboxyethyl)-42-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-71-[(1R)-1-hydroxyethyl]-62-(hydroxymethyl)-83-(1H-imidazol-5-ylmethyl)-27,36,56-trimethyl-18,59-bis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,80-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-47-carboxylic acid
PubChem CID: 71300755
2D Structure
Properties
C256H408N74O74S8
Molecular Formula
5963.00
Molecular Weight
g/mol
5960.8271
Exact Mass
Da
-19.3
XLogP
Drug-like (Lipinski: < 5)
2600
TPSA
May have limited oral absorption
87
H-Bond Donors
91
H-Bond Acceptors
14800
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C1C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)CC)CCC(=O)N)C)CCCNC(=N)N)C(C)C)CC(C)C)CCC(=O)O)CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CO)NC(=O)C(CC(=O)O)N)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2)C(C)C)CC5=CN=CN5)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC(C)C)NC(=O)C7CCC(=O)N7)C(C)O)CCCCN)CCCNC(=N)N)CO)CC(C)C)C)CCCNC(=N)N)CC8=CC=CC=C8)C(=O)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)NC(CO)C(=O)OIsomeric SMILES
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)[C@@H](C)CC)CCC(=O)N)C)CCCNC(=N)N)C(C)C)CC(C)C)CCC(=O)O)CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2)C(C)C)CC5=CN=CN5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]7CCC(=O)N7)[C@@H](C)O)CCCCN)CCCNC(=N)N)CO)CC(C)C)C)CCCNC(=N)N)CC8=CC=CC=C8)C(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC9=CNC1=CC=CC=C19)C(=O)N[C@@H](CO)C(=O)OSynonyms(20)
SERELAXIN99489-94-8Human relaxin 2Human relaxin IIRelexan 2Relaxin II (human)Serelaxin [USAN:INN]RLX030Human relaxin 2 (relaxin H2)UNII-W0122B976YDTXSID40244082RLX 030W0122B976Yserelaxinaserelaxine
Data from PubChem (NCBI)
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