[(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate

C38H42Cl2N6O9 — CID 10533353

About [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate

[(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate (PubChem CID 10533353) has the molecular formula C38H42Cl2N6O9 and a molecular weight of 797.69 g/mol. Its IUPAC name is [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
• PubChem CID: 10533353
• Molecular Formula: C38H42Cl2N6O9
• Molecular Weight: 797.69 g/mol
• Exact Mass: 796.24
• IUPAC Name: [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
• SMILES: Cc1nccn1Cc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COC(=O)c4c(Cl)cccc4Cl)N3C2=O)cc1
• InChI: InChI=1S/C38H42Cl2N6O9/c1-22-41-16-18-44(22)20-23-10-12-24(13-11-23)34(50)42-27-14-15-31(48)45-17-6-9-29(46(45)36(27)52)35(51)43-28(19-32(49)55-38(2,3)4)30(47)21-54-37(53)33-25(39)7-5-8-26(33)40/h5,7-8,10-13,16,18,27-29H,6,9,14-15,17,19-21H2,1-4H3,(H,42,50)(H,43,51)/t27-,28-,29-/m0/s1
• InChIKey: PVDBEYXYMIDEKY-AWCRTANDSA-N
• XLogP: 3.82
• TPSA: 186.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.69
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate?

The IUPAC name of [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate (CID 10533353) is [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate.

What is the SMILES notation for [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate?

The canonical SMILES for [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate is Cc1nccn1Cc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COC(=O)c4c(Cl)cccc4Cl)N3C2=O)cc1.

What is the InChIKey of [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate?

The InChIKey is PVDBEYXYMIDEKY-AWCRTANDSA-N. The full InChI is InChI=1S/C38H42Cl2N6O9/c1-22-41-16-18-44(22)20-23-10-12-24(13-11-23)34(50)42-27-14-15-31(48)45-17-6-9-29(46(45)36(27)52)35(51)43-28(19-32(49)55-38(2,3)4)30(47)21-54-37(53)33-25(39)7-5-8-26(33)40/h5,7-8,10-13,16,18,27-29H,6,9,14-15,17,19-21H2,1-4H3,(H,42,50)(H,43,51)/t27-,28-,29-/m0/s1.

What are the key properties of [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate?

[(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate has a molecular weight of 797.69 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 10533353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).