tert-butyl N-[(5S)-7-[(4-aminocarbonylphenyl)methylamino]-5-[[6-azanyl-1-(4-methoxyphenyl)-6-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-5-oxidanylidene-7,8-dihydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]carbonylamino]-6-oxidanyl-7-oxidanylidene-heptyl]carbamate

Systemtic Name: tert-butyl N-[(5S)-7-[(4-aminocarbonylphenyl)methylamino]-5-[[6-azanyl-1-(4-methoxyphenyl)-6-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-5-oxidanylidene-7,8-dihydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]carbonylamino]-6-oxidanyl-7-oxidanylidene-heptyl]carbamate Openeye Name: tert-butyl N-[(5S)-5-[[6-amino-1-(4-methoxyphenyl)-5-oxo-6-(p-tolylmethyl)-2-(p-tolylsulfonyl)-7,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-3-carbonyl]amino]-7-[(4-carbamoylphenyl)methylamino]-6-hydroxy-7-oxo-heptyl]carbamate CAS Name: N-[(5S)-5-[[[6-amino-1-(4-methoxyphenyl)-6-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-5-oxo-7,8-dihydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-oxomethyl]amino]-7-[(4-carbamoylphenyl)methylamino]-6-hydroxy-7-oxoheptyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(5S)-5-[[6-amino-1-(4-methoxyphenyl)-6-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-5-oxo-7,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-3-carbonyl]amino]-7-[(4-carbamoylphenyl)methylamino]-6-hydroxy-7-oxoheptyl]carbamate Traditional Name: N-[(5S)-5-[[6-amino-5-keto-1-(4-methoxyphenyl)-6-(4-methylbenzyl)-2-tosyl-7,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-3-carbonyl]amino]-7-[(4-carbamoylbenzyl)amino]-6-hydroxy-7-keto-heptyl]carbamic acid tert-butyl ester Formula: C50H61N7O10S MolecularWeight: 952.12524

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC2(CCN3C(C(=C(N3C2=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(C(=O)NCC4=CC=C(C=C4)C(=O)N)O)S(=O)(=O)C5=CC=C(C=C5)C)C6=CC=C(C=C6)OC)N

Isomeric SMILES

CC1=CC=C(C=C1)CC2(CCN3C(C(=C(N3C2=O)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(C(=O)NCC4=CC=C(C=C4)C(=O)N)O)S(=O)(=O)C5=CC=C(C=C5)C)C6=CC=C(C=C6)OC)N

InChI

InChI=1S/C50H61N7O10S/c1-31-10-14-33(15-11-31)29-50(52)26-28-56-40(35-20-22-37(66-6)23-21-35)43(68(64,65)38-24-12-32(2)13-25-38)41(57(56)47(50)62)45(60)55-39(9-7-8-27-53-48(63)67-49(3,4)5)42(58)46(61)54-30-34-16-18-36(19-17-34)44(51)59/h10-25,39-40,42,58H,7-9,26-30,52H2,1-6H3,(H2,51,59)(H,53,63)(H,54,61)(H,55,60)/t39-,40?,42?,50?/m0/s1