(4S)-4-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]-methyl-amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3,3-diphenyl-propan-2-yl]amino]-5-oxidanylidene-pentano

Systemtic Name: (4S)-4-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]-methyl-amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3,3-diphenyl-propan-2-yl]amino]-5-oxidanylidene-pentano Openeye Name: (4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-benzhydryl-2-[[(1S,2S)-1-[[(1S)-2-[[(1R)-2-[(2S)-2-[[(1S)-2-[(2S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-4-hydroxy-pyrrolidin-1-yl]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]-methyl-carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-acetamido-4-hydroxy-1,4-dioxobutyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-4-hydroxy-1-pyrrolidinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-mercapto-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-keto-butanoyl]amino]-5-[[(1S)-1-benzhydryl-2-[[(1S,2S)-1-[[(1S)-2-[[(1R)-2-[(2S)-2-[[(1S)-2-[(2S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-4-hydroxy-pyrrolidino]-1-(cyclohexylmethyl)-2-keto-ethyl]carbamoyl]pyrrolidino]-2-keto-1-(mercaptomethyl)ethyl]amino]-1-(cyclohexylmethyl)-2-keto-ethyl]-methyl-carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C70H103N11O16S MolecularWeight: 1386.69592

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N(C)C(CC1CCCCC1)C(=O)NC(CS)C(=O)N2CCCC2C(=O)NC(CC3CCCCC3)C(=O)N4CC(CC4C(=O)NC(CC(C)C)C(=O)N)O)NC(=O)C(C(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N(C)[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N4CC(C[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N)O)NC(=O)[C@H](C(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

InChI

InChI=1S/C70H103N11O16S/c1-7-41(4)59(77-67(94)60(58(45-25-16-10-17-26-45)46-27-18-11-19-28-46)78-62(89)48(30-31-56(84)85)73-63(90)50(37-57(86)87)72-42(5)82)70(97)79(6)54(35-44-23-14-9-15-24-44)65(92)76-52(39-98)69(96)80-32-20-29-53(80)64(91)75-51(34-43-21-12-8-13-22-43)68(95)81-38-47(83)36-55(81)66(93)74-49(61(71)88)33-40(2)3/h10-11,16-19,25-28,40-41,43-44,47-55,58-60,83,98H,7-9,12-15,20-24,29-39H2,1-6H3,(H2,71,88)(H,72,82)(H,73,90)(H,74,93)(H,75,91)(H,76,92)(H,77,94)(H,78,89)(H,84,85)(H,86,87)/t41-,47?,48-