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-(phenethylamino)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-(phenethylamino)but-2-enoyl]hydrazinyl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoate Openeye Name: tert-butyl (4S)-4-[[(2S,3S)-2-(benzyloxycarbonylamino)-3-methyl-pentanoyl]amino]-5-[[(1S,2R)-1-[[(2-tert-butoxy-2-oxo-ethyl)-[(E)-4-oxo-4-(phenethylamino)but-2-enoyl]amino]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoate CAS Name: (4S)-5-[[(2S,3R)-1-[2-[(E)-1,4-dioxo-4-(phenethylamino)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)-3-hydroxy-1-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(E)-4-oxo-4-(phenethylamino)but-2-enoyl]hydrazinyl]-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate Traditional Name: (4S)-4-[[(2S,3S)-2-(benzyloxycarbonylamino)-3-methyl-pentanoyl]amino]-5-[[(1S,2R)-1-[[(2-tert-butoxy-2-keto-ethyl)-[(E)-4-keto-4-(phenethylamino)but-2-enoyl]amino]carbamoyl]-2-hydroxy-propyl]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)NCCC1=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)NCCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C45H64N6O12/c1-10-29(2)38(49-43(60)61-28-32-19-15-12-16-20-32)41(58)47-33(21-24-36(55)62-44(4,5)6)40(57)48-39(30(3)52)42(59)50-51(27-37(56)63-45(7,8)9)35(54)23-22-34(53)46-26-25-31-17-13-11-14-18-31/h11-20,22-23,29-30,33,38-39,52H,10,21,24-28H2,1-9H3,(H,46,53)(H,47,58)(H,48,57)(H,49,60)(H,50,59)/b23-22+/t29-,30+,33-,38-,39-/m0/s1