Aclerastide
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
Molecular Identity
Aclerastide
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID: 9811551
2D Structure
Properties
C42H64N12O11
Molecular Formula
913.00
Molecular Weight
g/mol
912.4818
Exact Mass
Da
-2.5
XLogP
Drug-like (Lipinski: < 5)
380
TPSA
May have limited oral absorption
12
H-Bond Donors
14
H-Bond Acceptors
1660
Complexity
SMILES
Canonical SMILES
SMILES: CCCCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)CC)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NIsomeric SMILES
SMILES: CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NSynonyms(20)
aclerastide227803-63-6Norleu3-a(1-7)DSC-127Asp-arg-nle-tyr-ile-his-proDSC127USB-001YYD6UT8T47NorLeu3-angiotensin (1-7)1-7-Angiotensin II, 3-L-norleucine-5-L-isoleucine(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acidaclerastidaaclerastidum(2S)-1-((2S)-2-(((2S,3S)-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-amino-3-carboxypropanoyl)amino)-5-(diaminomethylideneamino)pentanoyl)amino)hexanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-methylpentanoyl)amino)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carboxylic acidRefChem:109276
Data from PubChem (NCBI)
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