1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane

C30H44N4O8 — CID 89303265

About 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane

1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane (PubChem CID 89303265) has the molecular formula C30H44N4O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane
• PubChem CID: 89303265
• Molecular Formula: C30H44N4O8
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.32
• IUPAC Name: 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane
• SMILES: C1CN2CC2O1.CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)OC(C)OC(C)=O)N2C1=O
• InChI: InChI=1S/C26H37N3O7.C4H7NO/c1-4-34-25(32)22(15-14-20-10-6-5-7-11-20)27-21-12-8-16-28-17-9-13-23(29(28)24(21)31)26(33)36-19(3)35-18(2)30;1-2-6-4-3-5(1)4/h5-7,10-11,19,21-23,27H,4,8-9,12-17H2,1-3H3;4H,1-3H2/t19?,21-,22-,23-;/m0./s1
• InChIKey: PVNZDPTZUYBXAZ-ICUDOTBUSA-N
• XLogP: 1.62
• TPSA: 126.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane?

The IUPAC name of 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane (CID 89303265) is 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane.

What is the SMILES notation for 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane?

The canonical SMILES for 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane is C1CN2CC2O1.CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)OC(C)OC(C)=O)N2C1=O.

What is the InChIKey of 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane?

The InChIKey is PVNZDPTZUYBXAZ-ICUDOTBUSA-N. The full InChI is InChI=1S/C26H37N3O7.C4H7NO/c1-4-34-25(32)22(15-14-20-10-6-5-7-11-20)27-21-12-8-16-28-17-9-13-23(29(28)24(21)31)26(33)36-19(3)35-18(2)30;1-2-6-4-3-5(1)4/h5-7,10-11,19,21-23,27H,4,8-9,12-17H2,1-3H3;4H,1-3H2/t19?,21-,22-,23-;/m0./s1.

What are the key properties of 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane?

1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane has a molecular weight of 588.70 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate;4-oxa-1-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 89303265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).