Barusiban
(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular Identity
Barusiban
(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID: 9832431
2D Structure
Properties
C40H63N9O8S
Molecular Formula
830.10
Molecular Weight
g/mol
829.4520
Exact Mass
Da
0.8
XLogP
Drug-like (Lipinski: < 5)
296
TPSA
May have limited oral absorption
9
H-Bond Donors
10
H-Bond Acceptors
1410
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Barusiban285571-64-4UX33I93GLSFE 200 440FE-200440FE200 440(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamideC4.6,S1-Cyclo(N-(3-sulfanylpropanoyl)-D-tryptophyl-L-isoleucyl-L-alloisoleucyl-L-asparaginyl-L-2-aminobutanoyl-N-methyl-L-ornithinol)barusibanumDTXSID20182771(4S,7S,10S,13S,16R)-N-((2S)-5-amino-1-hydroxypentan-2-yl)-7-(2-amino-2-oxoethyl)-13-((2S)-butan-2-yl)-10-((2R)-butan-2-yl)-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamideC4.6,S1-cyclo[N-(3-sulfanylpropanoyl)-D-tryptophyl-L-isoleucyl-L-alloisoleucyl-L-asparaginyl-L-2-aminobutanoyl-N-methyl-L-ornithinol]RefChem:116604DTXCID60105262Barusiban [INN]
Data from PubChem (NCBI)
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