Merotocin
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
Molecular Identity
Merotocin
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
PubChem CID: 76073634
2D Structure
Properties
C48H68FN11O12S
Molecular Formula
1042.20
Molecular Weight
g/mol
1041.4754
Exact Mass
Da
-0.4
XLogP
Drug-like (Lipinski: < 5)
399
TPSA
May have limited oral absorption
11
H-Bond Donors
14
H-Bond Acceptors
1930
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(CC3=CC=C(C=C3)F)CC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)NIsomeric SMILES
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(CC3=CC=C(C=C3)F)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)NSynonyms(20)
MerotocinMerotocin [INN]1190083-57-8UNII-UW3ON116COUW3ON116COMEROTOCIN [WHO-DD]Glycinamide, N-(4-mercapto-1-oxobutyl)-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-N-((4-fluorophenyl)methyl)glycyl-L-leucyl-, cyclic (1->5)-thioetherN-(4-Sulfanylbutanoyl)-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-N-((4-fluorophenyl)methyl)glycyl-L-leucylglycinamide cyclic (1-5)-thioether(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamidemerotocinamerotocinemerotocinum(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-(2-(((2S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-((2S)-butan-2-yl)-N-((4-fluorophenyl)methyl)-15-((4-hydroxyphenyl)methyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamideRefChem:156636CHEMBL3354594
Data from PubChem (NCBI)
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