[(1S)-1-propan-2-yloxycarbonyloxyethyl] 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

C28H41N3O8 — CID 89303239

About [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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

[(1S)-1-propan-2-yloxycarbonyloxyethyl] 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 (PubChem CID 89303239) has the molecular formula C28H41N3O8 and a molecular weight of 547.65 g/mol. Its IUPAC name is [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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.

Molecular Properties

• Compound Name: [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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
• PubChem CID: 89303239
• Molecular Formula: C28H41N3O8
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.29
• IUPAC Name: [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)NC1CCCN2CCCC(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C1=O
• InChI: InChI=1S/C28H41N3O8/c1-5-36-26(33)23(16-15-21-11-7-6-8-12-21)29-22-13-9-17-30-18-10-14-24(31(30)25(22)32)27(34)38-20(4)39-28(35)37-19(2)3/h6-8,11-12,19-20,22-24,29H,5,9-10,13-18H2,1-4H3/t20-,22?,23-,24?/m0/s1
• InChIKey: HEFXBWYACWMTSX-USGHRTRXSA-N
• XLogP: 2.96
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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?

The IUPAC name of [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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 (CID 89303239) is [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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.

What is the SMILES notation for [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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?

The canonical SMILES for [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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 is CCOC(=O)[C@H](CCc1ccccc1)NC1CCCN2CCCC(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C1=O.

What is the InChIKey of [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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?

The InChIKey is HEFXBWYACWMTSX-USGHRTRXSA-N. The full InChI is InChI=1S/C28H41N3O8/c1-5-36-26(33)23(16-15-21-11-7-6-8-12-21)29-22-13-9-17-30-18-10-14-24(31(30)25(22)32)27(34)38-20(4)39-28(35)37-19(2)3/h6-8,11-12,19-20,22-24,29H,5,9-10,13-18H2,1-4H3/t20-,22?,23-,24?/m0/s1.

What are the key properties of [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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?

[(1S)-1-propan-2-yloxycarbonyloxyethyl] 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 has a molecular weight of 547.65 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-propan-2-yloxycarbonyloxyethyl] 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 is sourced from PubChem (CID 89303239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).