tert-butyl (4S)-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[[(2S,3R)-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-2-[(E)-4-oxidanylidene-4-[(phenylmethyl)amino]but-2-enoyl]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-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-2-[(E)-4-oxidanylidene-4-[(phenylmethyl)amino]but-2-enoyl]hydrazinyl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoate Openeye Name: tert-butyl (4S)-5-[[(1S,2R)-1-[[[(E)-4-(benzylamino)-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)-1-[2-[(E)-1,4-dioxo-4-[(phenylmethyl)amino]but-2-enyl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hydrazinyl]-3-hydroxy-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-(benzylamino)-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-(benzylamino)-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: C44H62N6O12 MolecularWeight: 866.99608

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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)NCC1=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)NCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C44H62N6O12/c1-10-28(2)37(48-42(59)60-27-31-19-15-12-16-20-31)40(57)46-32(21-24-35(54)61-43(4,5)6)39(56)47-38(29(3)51)41(58)49-50(26-36(55)62-44(7,8)9)34(53)23-22-33(52)45-25-30-17-13-11-14-18-30/h11-20,22-23,28-29,32,37-38,51H,10,21,24-27H2,1-9H3,(H,45,52)(H,46,57)(H,47,56)(H,48,59)(H,49,58)/b23-22+/t28-,29+,32-,37-,38-/m0/s1