(3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

C135H156Cl2N30O52S — CID 160890918

IUPAC(3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(C)cccc3C)N2C1=O.COC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3cccc4ccccc34)N2C1=O.COC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3sccc3Cl)N2C1=O.COc1ccccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O.Cc1ccccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)c3ccccc3Cl)C(=O)N12
InChIInChI=1S/C27H29N5O10.C25H31N5O10.C21H24ClN5O10S.C21H25N5O8.C21H25N5O7.C20H22ClN5O7/c1-41-26(39)29-30-13-11-22(34)31-12-5-10-20(32(31)27(30)40)24(37)28-19(14-23(35)36)21(33)15-42-25(38)18-9-4-7-16-6-2-3-8-17(16)18;1-14-6-4-7-15(2)21(14)23(36)40-13-18(31)16(12-20(33)34)26-22(35)17-8-5-10-29-19(32)9-11-28(25(38)30(17)29)27-24(37)39-3;1-36-20(34)24-25-7-4-15(29)26-6-2-3-13(27(26)21(25)35)18(32)23-12(9-16(30)31)14(28)10-37-19(33)17-11(22)5-8-38-17;1-34-16-7-3-2-5-14(16)19(31)23-24-10-8-17(28)25-9-4-6-15(26(25)21(24)33)20(32)22-13(12-27)11-18(29)30;1-13-5-2-3-6-15(13)19(31)23-24-10-8-17(28)25-9-4-7-16(26(25)21(24)33)20(32)22-14(12-27)11-18(29)30;21-14-5-2-1-4-13(14)18(31)23-24-9-7-16(28)25-8-3-6-15(26(25)20(24)33)19(32)22-12(11-27)10-17(29)30/h2-4,6-9,19-20H,5,10-15H2,1H3,(H,28,37)(H,29,39)(H,35,36);4,6-7,16-17H,5,8-13H2,1-3H3,(H,26,35)(H,27,37)(H,33,34);5,8,12-13H,2-4,6-7,9-10H2,1H3,(H,23,32)(H,24,34)(H,30,31);2-3,5,7,12-13,15H,4,6,8-11H2,1H3,(H,22,32)(H,23,31)(H,29,30);2-3,5-6,12,14,16H,4,7-11H2,1H3,(H,22,32)(H,23,31)(H,29,30);1-2,4-5,11-12,15H,3,6-10H2,(H,22,32)(H,23,31)(H,29,30)/t19-,20-;16-,17-;12-,13-;13-,15-;14-,16-;12-,15-/m000000/s1
InChIKeySOGIIALLNBOQNE-LNSAJYCXSA-N
MW3133.86 g/mol
LogP1.06
Rot. Bonds49

About (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 160890918) has the molecular formula C135H156Cl2N30O52S and a molecular weight of 3133.86 g/mol. Its IUPAC name is (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
PubChem CID160890918
Molecular FormulaC135H156Cl2N30O52S
Molecular Weight3133.86 g/mol
Exact Mass3130.96
IUPAC Name(3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(C)cccc3C)N2C1=O.COC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3cccc4ccccc34)N2C1=O.COC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3sccc3Cl)N2C1=O.COc1ccccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O.Cc1ccccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)c3ccccc3Cl)C(=O)N12
InChIInChI=1S/C27H29N5O10.C25H31N5O10.C21H24ClN5O10S.C21H25N5O8.C21H25N5O7.C20H22ClN5O7/c1-41-26(39)29-30-13-11-22(34)31-12-5-10-20(32(31)27(30)40)24(37)28-19(14-23(35)36)21(33)15-42-25(38)18-9-4-7-16-6-2-3-8-17(16)18;1-14-6-4-7-15(2)21(14)23(36)40-13-18(31)16(12-20(33)34)26-22(35)17-8-5-10-29-19(32)9-11-28(25(38)30(17)29)27-24(37)39-3;1-36-20(34)24-25-7-4-15(29)26-6-2-3-13(27(26)21(25)35)18(32)23-12(9-16(30)31)14(28)10-37-19(33)17-11(22)5-8-38-17;1-34-16-7-3-2-5-14(16)19(31)23-24-10-8-17(28)25-9-4-6-15(26(25)21(24)33)20(32)22-13(12-27)11-18(29)30;1-13-5-2-3-6-15(13)19(31)23-24-10-8-17(28)25-9-4-7-16(26(25)21(24)33)20(32)22-14(12-27)11-18(29)30;21-14-5-2-1-4-13(14)18(31)23-24-9-7-16(28)25-8-3-6-15(26(25)20(24)33)19(32)22-12(11-27)10-17(29)30/h2-4,6-9,19-20H,5,10-15H2,1H3,(H,28,37)(H,29,39)(H,35,36);4,6-7,16-17H,5,8-13H2,1-3H3,(H,26,35)(H,27,37)(H,33,34);5,8,12-13H,2-4,6-7,9-10H2,1H3,(H,23,32)(H,24,34)(H,30,31);2-3,5,7,12-13,15H,4,6,8-11H2,1H3,(H,22,32)(H,23,31)(H,29,30);2-3,5-6,12,14,16H,4,7-11H2,1H3,(H,22,32)(H,23,31)(H,29,30);1-2,4-5,11-12,15H,3,6-10H2,(H,22,32)(H,23,31)(H,29,30)/t19-,20-;16-,17-;12-,13-;13-,15-;14-,16-;12-,15-/m000000/s1
InChIKeySOGIIALLNBOQNE-LNSAJYCXSA-N
XLogP1.06
TPSA1054.40 Ų
H-Bond Donors18
H-Bond Acceptors47
Rotatable Bonds49
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003133.86
LogP ≤ 51.06
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 160890918) is (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is COC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(C)cccc3C)N2C1=O.COC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3cccc4ccccc34)N2C1=O.COC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3sccc3Cl)N2C1=O.COc1ccccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O.Cc1ccccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)c3ccccc3Cl)C(=O)N12.
What is the InChIKey of (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is SOGIIALLNBOQNE-LNSAJYCXSA-N. The full InChI is InChI=1S/C27H29N5O10.C25H31N5O10.C21H24ClN5O10S.C21H25N5O8.C21H25N5O7.C20H22ClN5O7/c1-41-26(39)29-30-13-11-22(34)31-12-5-10-20(32(31)27(30)40)24(37)28-19(14-23(35)36)21(33)15-42-25(38)18-9-4-7-16-6-2-3-8-17(16)18;1-14-6-4-7-15(2)21(14)23(36)40-13-18(31)16(12-20(33)34)26-22(35)17-8-5-10-29-19(32)9-11-28(25(38)30(17)29)27-24(37)39-3;1-36-20(34)24-25-7-4-15(29)26-6-2-3-13(27(26)21(25)35)18(32)23-12(9-16(30)31)14(28)10-37-19(33)17-11(22)5-8-38-17;1-34-16-7-3-2-5-14(16)19(31)23-24-10-8-17(28)25-9-4-6-15(26(25)21(24)33)20(32)22-13(12-27)11-18(29)30;1-13-5-2-3-6-15(13)19(31)23-24-10-8-17(28)25-9-4-7-16(26(25)21(24)33)20(32)22-14(12-27)11-18(29)30;21-14-5-2-1-4-13(14)18(31)23-24-9-7-16(28)25-8-3-6-15(26(25)20(24)33)19(32)22-12(11-27)10-17(29)30/h2-4,6-9,19-20H,5,10-15H2,1H3,(H,28,37)(H,29,39)(H,35,36);4,6-7,16-17H,5,8-13H2,1-3H3,(H,26,35)(H,27,37)(H,33,34);5,8,12-13H,2-4,6-7,9-10H2,1H3,(H,23,32)(H,24,34)(H,30,31);2-3,5,7,12-13,15H,4,6,8-11H2,1H3,(H,22,32)(H,23,31)(H,29,30);2-3,5-6,12,14,16H,4,7-11H2,1H3,(H,22,32)(H,23,31)(H,29,30);1-2,4-5,11-12,15H,3,6-10H2,(H,22,32)(H,23,31)(H,29,30)/t19-,20-;16-,17-;12-,13-;13-,15-;14-,16-;12-,15-/m000000/s1.
What are the key properties of (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 3133.86 g/mol, XLogP of 1.06, 49 rotatable bonds, 18 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 160890918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).