(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-5-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-5-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1-oxohexyl]amino]-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]hexanoyl]amino]-3-mercapto-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C40H66N8O10S2 MolecularWeight: 883.12964

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C40H66N8O10S2/c1-6-24(4)33(48-38(55)31(22-59)47-35(52)27(14-10-11-18-41)43-34(51)26(42)17-19-60-5)39(56)45-29(20-23(2)3)37(54)44-28(15-16-32(49)50)36(53)46-30(40(57)58)21-25-12-8-7-9-13-25/h7-9,12-13,23-24,26-31,33,59H,6,10-11,14-22,41-42H2,1-5H3,(H,43,51)(H,44,54)(H,45,56)(H,46,53)(H,47,52)(H,48,55)(H,49,50)(H,57,58)/t24-,26-,27-,28-,29-,30-,31-,33-/m0/s1