(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid

C29H32N4O11S — CID 57023657

About (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid

(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid (PubChem CID 57023657) has the molecular formula C29H32N4O11S and a molecular weight of 644.66 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid
• PubChem CID: 57023657
• Molecular Formula: C29H32N4O11S
• Molecular Weight: 644.66 g/mol
• Exact Mass: 644.18
• IUPAC Name: (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid
• SMILES: CS(=O)(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3ccccc3Oc3ccccc3)N2C1=O
• InChI: InChI=1S/C29H32N4O11S/c1-45(41,42)31-20-13-14-25(35)32-15-7-11-22(33(32)28(20)39)27(38)30-21(16-26(36)37)23(34)17-43-29(40)19-10-5-6-12-24(19)44-18-8-3-2-4-9-18/h2-6,8-10,12,20-22,31H,7,11,13-17H2,1H3,(H,30,38)(H,36,37)/t20-,21-,22-/m0/s1
• InChIKey: SKZNREYZNNYXCT-FKBYEOEOSA-N
• XLogP: 0.61
• TPSA: 205.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid (CID 57023657) is (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid.

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

The canonical SMILES for (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid is CS(=O)(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3ccccc3Oc3ccccc3)N2C1=O.

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

The InChIKey is SKZNREYZNNYXCT-FKBYEOEOSA-N. The full InChI is InChI=1S/C29H32N4O11S/c1-45(41,42)31-20-13-14-25(35)32-15-7-11-22(33(32)28(20)39)27(38)30-21(16-26(36)37)23(34)17-43-29(40)19-10-5-6-12-24(19)44-18-8-3-2-4-9-18/h2-6,8-10,12,20-22,31H,7,11,13-17H2,1H3,(H,30,38)(H,36,37)/t20-,21-,22-/m0/s1.

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

(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid has a molecular weight of 644.66 g/mol, XLogP of 0.61, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid is sourced from PubChem (CID 57023657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).