(3S)-3-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[(2S)-2-[[(1S)-2-[[2-[[2-[[(1S)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-[(2S)-2-[[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-[(2S)-2-[[(1S)-2-[[2-[[2-[[(1S)-2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]pyrrolidino]-4-keto-butyric acid Formula: C46H59N11O12S3 MolecularWeight: 1054.22216

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CS)C(=O)O)NC(=O)C(CS)N

Isomeric SMILES

CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)NCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C46H59N11O12S3/c1-72-14-12-31(53-40(62)28(47)22-70)42(64)55-34(17-39(60)61)45(67)57-13-6-11-36(57)44(66)54-32(15-24-18-48-29-9-4-2-7-26(24)29)41(63)51-20-37(58)50-21-38(59)52-33(43(65)56-35(23-71)46(68)69)16-25-19-49-30-10-5-3-8-27(25)30/h2-5,7-10,18-19,28,31-36,48-49,70-71H,6,11-17,20-23,47H2,1H3,(H,50,58)(H,51,63)(H,52,59)(H,53,62)(H,54,66)(H,55,64)(H,56,65)(H,60,61)(H,68,69)/t28-,31-,32-,33-,34-,35-,36-/m0/s1