tert-butyl (4S)-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[[(2S,3R)-1-[2-[(E)-4-[methyl-(phenylmethyl)amino]-4-oxidanylidene-but-2-enoyl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]hydrazinyl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoate

Systemtic Name: tert-butyl (4S)-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[[(2S,3R)-1-[2-[(E)-4-[methyl-(phenylmethyl)amino]-4-oxidanylidene-but-2-enoyl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]hydrazinyl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoate Openeye Name: tert-butyl (4S)-5-[[(1S,2R)-1-[[[(E)-4-[benzyl(methyl)amino]-4-oxo-but-2-enoyl]-(2-tert-butoxy-2-oxo-ethyl)amino]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S,3S)-2-(benzyloxycarbonylamino)-3-methyl-pentanoyl]amino]-5-oxo-pentanoate CAS Name: (4S)-5-[[(2S,3R)-3-hydroxy-1-[2-[(E)-4-[methyl-(phenylmethyl)amino]-1,4-dioxobut-2-enyl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-1-oxo-2-(phenylmethoxycarbonylamino)pentyl]amino]-5-oxopentanoic acid tert-butyl ester IUPAC Name: tert-butyl (4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate Traditional Name: (4S)-5-[[(1S,2R)-1-[[[(E)-4-[benzyl(methyl)amino]-4-keto-but-2-enoyl]-(2-tert-butoxy-2-keto-ethyl)amino]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S,3S)-2-(benzyloxycarbonylamino)-3-methyl-pentanoyl]amino]-5-keto-valeric acid tert-butyl ester Formula: C45H64N6O12 MolecularWeight: 881.02266

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C(C)O)C(=O)NN(CC(=O)OC(C)(C)C)C(=O)C=CC(=O)N(C)CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NN(CC(=O)OC(C)(C)C)C(=O)/C=C/C(=O)N(C)CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C45H64N6O12/c1-11-29(2)38(48-43(60)61-28-32-20-16-13-17-21-32)41(58)46-33(22-25-36(55)62-44(4,5)6)40(57)47-39(30(3)52)42(59)49-51(27-37(56)63-45(7,8)9)35(54)24-23-34(53)50(10)26-31-18-14-12-15-19-31/h12-21,23-24,29-30,33,38-39,52H,11,22,25-28H2,1-10H3,(H,46,58)(H,47,57)(H,48,60)(H,49,59)/b24-23+/t29-,30+,33-,38-,39-/m0/s1