tert-butyl N-[(5S)-7-[(4-aminocarbonylphenyl)methylamino]-5-[[6-azanyl-1-ethyl-2-(4-methylphenyl)sulfonyl-5-oxidanylidene-6-(phenylmethyl)-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-ethyl-2-(4-methylphenyl)sulfonyl-5-oxidanylidene-6-(phenylmethyl)-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-6-benzyl-1-ethyl-5-oxo-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-ethyl-2-(4-methylphenyl)sulfonyl-5-oxo-6-(phenylmethyl)-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-6-benzyl-1-ethyl-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-6-benzyl-1-ethyl-5-keto-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: C44H57N7O9S MolecularWeight: 860.02988

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=C(N2N1CCC(C2=O)(CC3=CC=CC=C3)N)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

Isomeric SMILES

CCC1C(=C(N2N1CCC(C2=O)(CC3=CC=CC=C3)N)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

InChI

InChI=1S/C44H57N7O9S/c1-6-34-37(61(58,59)32-21-15-28(2)16-22-32)35(51-41(56)44(46,23-25-50(34)51)26-29-12-8-7-9-13-29)39(54)49-33(14-10-11-24-47-42(57)60-43(3,4)5)36(52)40(55)48-27-30-17-19-31(20-18-30)38(45)53/h7-9,12-13,15-22,33-34,36,52H,6,10-11,14,23-27,46H2,1-5H3,(H2,45,53)(H,47,57)(H,48,55)(H,49,54)/t33-,34?,36?,44?/m0/s1