(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid

C31H32Cl2N4O9 — CID 58357182

About (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid

(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 58357182) has the molecular formula C31H32Cl2N4O9 and a molecular weight of 675.52 g/mol. Its IUPAC name is (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
• PubChem CID: 58357182
• Molecular Formula: C31H32Cl2N4O9
• Molecular Weight: 675.52 g/mol
• Exact Mass: 674.15
• IUPAC Name: (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)CCc3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H32Cl2N4O9/c32-19-8-4-9-20(33)28(19)31(45)46-17-24(38)22(16-27(41)42)35-29(43)23-10-5-15-36-26(40)14-12-21(30(44)37(23)36)34-25(39)13-11-18-6-2-1-3-7-18/h1-4,6-9,21-23H,5,10-17H2,(H,34,39)(H,35,43)(H,41,42)/t21?,22-,23-/m0/s1
• InChIKey: JIZOLQUJWRPOFO-KXNJDZORSA-N
• XLogP: 2.32
• TPSA: 179.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.52
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?

The IUPAC name of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid (CID 58357182) is (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?

The canonical SMILES for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)CCc3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?

The InChIKey is JIZOLQUJWRPOFO-KXNJDZORSA-N. The full InChI is InChI=1S/C31H32Cl2N4O9/c32-19-8-4-9-20(33)28(19)31(45)46-17-24(38)22(16-27(41)42)35-29(43)23-10-5-15-36-26(40)14-12-21(30(44)37(23)36)34-25(39)13-11-18-6-2-1-3-7-18/h1-4,6-9,21-23H,5,10-17H2,(H,34,39)(H,35,43)(H,41,42)/t21?,22-,23-/m0/s1.

What are the key properties of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?

(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 675.52 g/mol, XLogP of 2.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 58357182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).