(3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C138H164Cl2N30O50S — CID 158758626

About (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 158758626) has the molecular formula C138H164Cl2N30O50S and a molecular weight of 3145.96 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-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: (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 158758626
• Molecular Formula: C138H164Cl2N30O50S
• Molecular Weight: 3145.96 g/mol
• Exact Mass: 3143.03
• IUPAC Name: (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1Cl.CC(=O)Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1NC(C)=O.NS(=O)(=O)c1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1.Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1Cl.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(CO)cc3)C(=O)N12.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(O)c(CN4CCOCC4)c3)C(=O)N12
• InChI: InChI=1S/C26H33N5O9.C25H30N6O9.C23H26ClN5O8.C22H26N4O8.C21H24ClN5O7.C21H25N5O9S/c32-15-18(13-23(35)36)27-25(38)20-2-1-7-30-22(34)6-4-19(26(39)31(20)30)28-24(37)16-3-5-21(33)17(12-16)14-29-8-10-40-11-9-29;1-13(33)26-17-6-5-15(10-19(17)27-14(2)34)23(38)29-18-7-8-21(35)30-9-3-4-20(31(30)25(18)40)24(39)28-16(12-32)11-22(36)37;1-12(31)25-16-5-4-13(9-15(16)24)21(35)27-17-6-7-19(32)28-8-2-3-18(29(28)23(17)37)22(36)26-14(11-30)10-20(33)34;27-11-13-3-5-14(6-4-13)20(32)24-16-7-8-18(29)25-9-1-2-17(26(25)22(16)34)21(33)23-15(12-28)10-19(30)31;22-13-8-11(3-4-14(13)23)19(32)25-15-5-6-17(29)26-7-1-2-16(27(26)21(15)34)20(33)24-12(10-28)9-18(30)31;22-36(34,35)14-5-3-12(4-6-14)19(31)24-15-7-8-17(28)25-9-1-2-16(26(25)21(15)33)20(32)23-13(11-27)10-18(29)30/h3,5,12,15,18-20,33H,1-2,4,6-11,13-14H2,(H,27,38)(H,28,37)(H,35,36);5-6,10,12,16,18,20H,3-4,7-9,11H2,1-2H3,(H,26,33)(H,27,34)(H,28,39)(H,29,38)(H,36,37);4-5,9,11,14,17-18H,2-3,6-8,10H2,1H3,(H,25,31)(H,26,36)(H,27,35)(H,33,34);3-6,12,15-17,27H,1-2,7-11H2,(H,23,33)(H,24,32)(H,30,31);3-4,8,10,12,15-16H,1-2,5-7,9,23H2,(H,24,33)(H,25,32)(H,30,31);3-6,11,13,15-16H,1-2,7-10H2,(H,23,32)(H,24,31)(H,29,30)(H2,22,34,35)/t18-,19-,20-;16-,18-,20-;14-,17-,18-;15-,16-,17-;12-,15-,16-;13-,15-,16-/m000000/s1
• InChIKey: IOJQXFBYNRDOFD-LAKOYZTGSA-N
• XLogP: -4.73
• TPSA: 1145.55 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 46
• Rotatable Bonds: 49
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3145.96
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-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 (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 158758626) is (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-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 (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-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 (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1Cl.CC(=O)Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1NC(C)=O.NS(=O)(=O)c1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1.Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1Cl.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(CO)cc3)C(=O)N12.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(O)c(CN4CCOCC4)c3)C(=O)N12.

What is the InChIKey of (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-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 IOJQXFBYNRDOFD-LAKOYZTGSA-N. The full InChI is InChI=1S/C26H33N5O9.C25H30N6O9.C23H26ClN5O8.C22H26N4O8.C21H24ClN5O7.C21H25N5O9S/c32-15-18(13-23(35)36)27-25(38)20-2-1-7-30-22(34)6-4-19(26(39)31(20)30)28-24(37)16-3-5-21(33)17(12-16)14-29-8-10-40-11-9-29;1-13(33)26-17-6-5-15(10-19(17)27-14(2)34)23(38)29-18-7-8-21(35)30-9-3-4-20(31(30)25(18)40)24(39)28-16(12-32)11-22(36)37;1-12(31)25-16-5-4-13(9-15(16)24)21(35)27-17-6-7-19(32)28-8-2-3-18(29(28)23(17)37)22(36)26-14(11-30)10-20(33)34;27-11-13-3-5-14(6-4-13)20(32)24-16-7-8-18(29)25-9-1-2-17(26(25)22(16)34)21(33)23-15(12-28)10-19(30)31;22-13-8-11(3-4-14(13)23)19(32)25-15-5-6-17(29)26-7-1-2-16(27(26)21(15)34)20(33)24-12(10-28)9-18(30)31;22-36(34,35)14-5-3-12(4-6-14)19(31)24-15-7-8-17(28)25-9-1-2-16(26(25)21(15)33)20(32)23-13(11-27)10-18(29)30/h3,5,12,15,18-20,33H,1-2,4,6-11,13-14H2,(H,27,38)(H,28,37)(H,35,36);5-6,10,12,16,18,20H,3-4,7-9,11H2,1-2H3,(H,26,33)(H,27,34)(H,28,39)(H,29,38)(H,36,37);4-5,9,11,14,17-18H,2-3,6-8,10H2,1H3,(H,25,31)(H,26,36)(H,27,35)(H,33,34);3-6,12,15-17,27H,1-2,7-11H2,(H,23,33)(H,24,32)(H,30,31);3-4,8,10,12,15-16H,1-2,5-7,9,23H2,(H,24,33)(H,25,32)(H,30,31);3-6,11,13,15-16H,1-2,7-10H2,(H,23,32)(H,24,31)(H,29,30)(H2,22,34,35)/t18-,19-,20-;16-,18-,20-;14-,17-,18-;15-,16-,17-;12-,15-,16-;13-,15-,16-/m000000/s1.

What are the key properties of (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-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 3145.96 g/mol, XLogP of -4.73, 49 rotatable bonds, 25 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-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 158758626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).