(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxypropanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propionic acid Formula: C39H59N9O13S2 MolecularWeight: 926.06826

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CS)C(=O)NC(CO)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCSC)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N)O

InChI

InChI=1S/C39H59N9O13S2/c1-18(50)29(36(57)44-27(17-62)33(54)43-26(16-49)39(60)61)46-34(55)28-10-7-12-48(28)38(59)25(14-21-15-41-24-9-6-5-8-22(21)24)42-35(56)30(19(2)51)47-37(58)31(20(3)52)45-32(53)23(40)11-13-63-4/h5-6,8-9,15,18-20,23,25-31,41,49-52,62H,7,10-14,16-17,40H2,1-4H3,(H,42,56)(H,43,54)(H,44,57)(H,45,53)(H,46,55)(H,47,58)(H,60,61)/t18-,19-,20-,23+,25+,26+,27+,28+,29+,30+,31+/m1/s1