(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-2-[methyl(phenylcarbonyl)amino]ethanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-2-[methyl(phenylcarbonyl)amino]ethanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-2-[benzoyl(methyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-2-[benzoyl(methyl)amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-[benzoyl(methyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]-2-[benzoyl(methyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propionic acid Formula: C55H69N11O11S2 MolecularWeight: 1124.33346

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CS)N)N(C)C(=O)C5=CC=CC=C5)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H](CS)N)N(C)C(=O)C5=CC=CC=C5)O

InChI

InChI=1S/C55H69N11O11S2/c1-32(67)45(52(73)61-41(26-33-16-6-3-7-17-33)49(70)63-44(31-79)55(76)77)64-48(69)40(24-14-15-25-56)59-50(71)43(28-36-29-58-39-23-13-12-22-37(36)39)62-53(74)46(66(2)54(75)35-20-10-5-11-21-35)65-51(72)42(60-47(68)38(57)30-78)27-34-18-8-4-9-19-34/h3-13,16-23,29,32,38,40-46,58,67,78-79H,14-15,24-28,30-31,56-57H2,1-2H3,(H,59,71)(H,60,68)(H,61,73)(H,62,74)(H,63,70)(H,64,69)(H,65,72)(H,76,77)/t32-,38-,40+,41+,42+,43-,44+,45+,46-/m1/s1