3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C105H124Cl2N24O40S — CID 161198511

About 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 161198511) has the molecular formula C105H124Cl2N24O40S and a molecular weight of 2465.25 g/mol. Its IUPAC name is 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 161198511
• Molecular Formula: C105H124Cl2N24O40S
• Molecular Weight: 2465.25 g/mol
• Exact Mass: 2462.75
• IUPAC Name: 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCS(=O)(=O)N[C@H]1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(=O)O)N2C1=O.COc1ccc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc1Cl.O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)OCc3ccccc3)C(=O)N12.O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccc(O)c(Cl)c3)C(=O)N12.O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccc(OCc4ccccc4)cc3)C(=O)N12
• InChI: InChI=1S/C27H29N5O8.C21H24ClN5O8.C21H25N5O8.C20H22ClN5O8.C16H24N4O8S/c33-16-20(15-24(35)36)28-26(38)22-7-4-13-31-23(34)12-14-30(27(39)32(22)31)29-25(37)19-8-10-21(11-9-19)40-17-18-5-2-1-3-6-18;1-35-16-5-4-12(9-14(16)22)19(32)24-25-8-6-17(29)26-7-2-3-15(27(26)21(25)34)20(33)23-13(11-28)10-18(30)31;27-12-15(11-18(29)30)22-19(31)16-7-4-9-25-17(28)8-10-24(21(33)26(16)25)23-20(32)34-13-14-5-2-1-3-6-14;21-13-8-11(3-4-15(13)28)18(32)23-24-7-5-16(29)25-6-1-2-14(26(25)20(24)34)19(33)22-12(10-27)9-17(30)31;1-2-29(27,28)18-11-5-6-13(22)19-7-3-4-12(20(19)16(11)26)15(25)17-10(9-21)8-14(23)24/h1-3,5-6,8-11,16,20,22H,4,7,12-15,17H2,(H,28,38)(H,29,37)(H,35,36);4-5,9,11,13,15H,2-3,6-8,10H2,1H3,(H,23,33)(H,24,32)(H,30,31);1-3,5-6,12,15-16H,4,7-11,13H2,(H,22,31)(H,23,32)(H,29,30);3-4,8,10,12,14,28H,1-2,5-7,9H2,(H,22,33)(H,23,32)(H,30,31);9-12,18H,2-8H2,1H3,(H,17,25)(H,23,24)/t;;;;10?,11-,12?/m....0/s1
• InChIKey: UURBMTBPIVSEEN-XWYVVOSASA-N
• XLogP: -0.83
• TPSA: 843.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 41
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2465.25
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 161198511) is 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is CCS(=O)(=O)N[C@H]1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(=O)O)N2C1=O.COc1ccc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc1Cl.O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)OCc3ccccc3)C(=O)N12.O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccc(O)c(Cl)c3)C(=O)N12.O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccc(OCc4ccccc4)cc3)C(=O)N12.

What is the InChIKey of 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is UURBMTBPIVSEEN-XWYVVOSASA-N. The full InChI is InChI=1S/C27H29N5O8.C21H24ClN5O8.C21H25N5O8.C20H22ClN5O8.C16H24N4O8S/c33-16-20(15-24(35)36)28-26(38)22-7-4-13-31-23(34)12-14-30(27(39)32(22)31)29-25(37)19-8-10-21(11-9-19)40-17-18-5-2-1-3-6-18;1-35-16-5-4-12(9-14(16)22)19(32)24-25-8-6-17(29)26-7-2-3-15(27(26)21(25)34)20(33)23-13(11-28)10-18(30)31;27-12-15(11-18(29)30)22-19(31)16-7-4-9-25-17(28)8-10-24(21(33)26(16)25)23-20(32)34-13-14-5-2-1-3-6-14;21-13-8-11(3-4-15(13)28)18(32)23-24-7-5-16(29)25-6-1-2-14(26(25)20(24)34)19(33)22-12(10-27)9-17(30)31;1-2-29(27,28)18-11-5-6-13(22)19-7-3-4-12(20(19)16(11)26)15(25)17-10(9-21)8-14(23)24/h1-3,5-6,8-11,16,20,22H,4,7,12-15,17H2,(H,28,38)(H,29,37)(H,35,36);4-5,9,11,13,15H,2-3,6-8,10H2,1H3,(H,23,33)(H,24,32)(H,30,31);1-3,5-6,12,15-16H,4,7-11,13H2,(H,22,31)(H,23,32)(H,29,30);3-4,8,10,12,14,28H,1-2,5-7,9H2,(H,22,33)(H,23,32)(H,30,31);9-12,18H,2-8H2,1H3,(H,17,25)(H,23,24)/t;;;;10?,11-,12?/m....0/s1.

What are the key properties of 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 2465.25 g/mol, XLogP of -0.83, 41 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3-chloro-4-hydroxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[2-[(3-chloro-4-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;3-[[1,5-dioxo-2-[(4-phenylmethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;3-[[(7S)-7-(ethylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 161198511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).