(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C25H31N5O8 — CID 70993464

About (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 70993464) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 70993464
• Molecular Formula: C25H31N5O8
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.22
• IUPAC Name: (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc(NC(C)=O)c3)C(=O)N12
• InChI: InChI=1S/C25H31N5O8/c1-3-37-25-18(13-21(33)38-25)28-23(35)19-8-5-11-29-20(32)10-9-17(24(36)30(19)29)27-22(34)15-6-4-7-16(12-15)26-14(2)31/h4,6-7,12,17-19,25H,3,5,8-11,13H2,1-2H3,(H,26,31)(H,27,34)(H,28,35)/t17-,18-,19-,25+/m0/s1
• InChIKey: UAUYOSGUPJWAOV-WSZYKNRRSA-N
• XLogP: 0.07
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 70993464) is (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc(NC(C)=O)c3)C(=O)N12.

What is the InChIKey of (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is UAUYOSGUPJWAOV-WSZYKNRRSA-N. The full InChI is InChI=1S/C25H31N5O8/c1-3-37-25-18(13-21(33)38-25)28-23(35)19-8-5-11-29-20(32)10-9-17(24(36)30(19)29)27-22(34)15-6-4-7-16(12-15)26-14(2)31/h4,6-7,12,17-19,25H,3,5,8-11,13H2,1-2H3,(H,26,31)(H,27,34)(H,28,35)/t17-,18-,19-,25+/m0/s1.

What are the key properties of (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 70993464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).