tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-azanyl-2-methyl-pyrimidin-5-yl)methylamino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-cyclohexyl-3-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-3-oxidanylidene-1-phenyl-butan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-azanyl-2-methyl-pyrimidin-5-yl)methylamino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-cyclohexyl-3-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-3-oxidanylidene-1-phenyl-butan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S)-3-[2-[[(1S,2S)-4-[[(1S,2S)-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]sulfanyl-1-benzyl-2-oxo-propyl]carbamate CAS Name: N-[(2S)-4-[[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methyl-5-pyrimidinyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]thio]-3-oxo-1-phenylbutan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate Traditional Name: N-[(1S)-3-[[2-[[(1S,2S)-4-[[(1S,2S)-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-keto-butyl]amino]-2-keto-ethyl]thio]-1-benzyl-2-keto-propyl]carbamic acid tert-butyl ester Formula: C40H61N7O7S MolecularWeight: 784.02004

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCC1=CN=C(N=C1N)C)NC(=O)CC(C(CC2CCCCC2)NC(=O)CSCC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)NCC1=CN=C(N=C1N)C)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)CSCC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C40H61N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,36-/m0/s1