(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]hexanamide CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-methyl-propyl]hexanamide Formula: C43H62N10O10S2 MolecularWeight: 943.14338

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H](CS)NC(=O)C)O

InChI

InChI=1S/C43H62N10O10S2/c1-22(2)35(43(63)51-34(21-65)42(62)53-36(23(3)54)37(45)57)52-38(58)30(11-7-8-16-44)48-40(60)32(18-26-19-46-29-10-6-5-9-28(26)29)50-39(59)31(17-25-12-14-27(56)15-13-25)49-41(61)33(20-64)47-24(4)55/h5-6,9-10,12-15,19,22-23,30-36,46,54,56,64-65H,7-8,11,16-18,20-21,44H2,1-4H3,(H2,45,57)(H,47,55)(H,48,60)(H,49,61)(H,50,59)(H,51,63)(H,52,58)(H,53,62)/t23-,30+,31+,32-,33-,34+,35+,36+/m1/s1