(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]proline Formula: C41H54N8O12S2 MolecularWeight: 915.04386

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N4CCCC4C(=O)O)NC(=O)C(CCSC)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@H](CCSC)N)O

InChI

InChI=1S/C41H54N8O12S2/c1-21(50)34(48-35(54)26(42)13-15-63-2)39(58)45-28(16-22-9-11-24(51)12-10-22)36(55)44-29(18-33(52)53)37(56)47-31(20-62)38(57)46-30(40(59)49-14-5-8-32(49)41(60)61)17-23-19-43-27-7-4-3-6-25(23)27/h3-4,6-7,9-12,19,21,26,28-32,34,43,50-51,62H,5,8,13-18,20,42H2,1-2H3,(H,44,55)(H,45,58)(H,46,57)(H,47,56)(H,48,54)(H,52,53)(H,60,61)/t21-,26+,28+,29+,30+,31+,32+,34+/m1/s1