tert-butyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-[2-[[(2S)-6-[bis(azanyl)methylideneamino]-2-(3-sulfanylpropanoylamino)hexanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoate

Systemtic Name: tert-butyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-[2-[[(2S)-6-[bis(azanyl)methylideneamino]-2-(3-sulfanylpropanoylamino)hexanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoate Openeye Name: tert-butyl (3S)-4-[[(1S)-2-[(2S)-2-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-[[2-[[(2S)-6-guanidino-2-(3-sulfanylpropanoylamino)hexanoyl]amino]acetyl]amino]-4-oxo-butanoate CAS Name: (3S)-4-[[(2S)-1-[(2S)-2-[[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-6-(diaminomethylideneamino)-2-[(3-mercapto-1-oxopropyl)amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-4-oxobutanoic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-6-(diaminomethylideneamino)-2-(3-sulfanylpropanoylamino)hexanoyl]amino]acetyl]amino]-4-oxobutanoate Traditional Name: (3S)-4-[[(1S)-2-[(2S)-2-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]pyrrolidino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-3-[[2-[[(2S)-6-guanidino-2-(3-mercaptopropanoylamino)hexanoyl]amino]acetyl]amino]-4-keto-butyric acid tert-butyl ester Formula: C39H59N11O9S2 MolecularWeight: 890.08406

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)NC(CS)C(=O)N)NC(=O)CNC(=O)C(CCCCN=C(N)N)NC(=O)CCS

Isomeric SMILES

CC(C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CS)C(=O)N)NC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)CCS

InChI

InChI=1S/C39H59N11O9S2/c1-39(2,3)59-32(53)18-26(47-31(52)20-45-34(55)25(46-30(51)13-16-60)11-6-7-14-43-38(41)42)35(56)48-27(17-22-19-44-24-10-5-4-9-23(22)24)37(58)50-15-8-12-29(50)36(57)49-28(21-61)33(40)54/h4-5,9-10,19,25-29,44,60-61H,6-8,11-18,20-21H2,1-3H3,(H2,40,54)(H,45,55)(H,46,51)(H,47,52)(H,48,56)(H,49,57)(H4,41,42,43)/t25-,26-,27-,28-,29-/m0/s1