[(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate

C24H30Cl2N4O6 — CID 59960832

About [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate

[(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate (PubChem CID 59960832) has the molecular formula C24H30Cl2N4O6 and a molecular weight of 541.43 g/mol. Its IUPAC name is [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate
• PubChem CID: 59960832
• Molecular Formula: C24H30Cl2N4O6
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.15
• IUPAC Name: [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate
• SMILES: CCC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H30Cl2N4O6/c1-3-6-16(19(31)13-36-24(35)21-14(25)7-4-8-15(21)26)28-22(33)18-9-5-12-29-20(32)11-10-17(27-2)23(34)30(18)29/h4,7-8,16-18,27H,3,5-6,9-13H2,1-2H3,(H,28,33)/t16-,17-,18-/m0/s1
• InChIKey: DSNJLIYEITVOFF-BZSNNMDCSA-N
• XLogP: 2.12
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate?

The IUPAC name of [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate (CID 59960832) is [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate.

What is the SMILES notation for [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate?

The canonical SMILES for [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate is CCC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate?

The InChIKey is DSNJLIYEITVOFF-BZSNNMDCSA-N. The full InChI is InChI=1S/C24H30Cl2N4O6/c1-3-6-16(19(31)13-36-24(35)21-14(25)7-4-8-15(21)26)28-22(33)18-9-5-12-29-20(32)11-10-17(27-2)23(34)30(18)29/h4,7-8,16-18,27H,3,5-6,9-13H2,1-2H3,(H,28,33)/t16-,17-,18-/m0/s1.

What are the key properties of [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate?

[(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate has a molecular weight of 541.43 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 59960832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).