benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

C34H42N3O5P — CID 22838114

About benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 22838114) has the molecular formula C34H42N3O5P and a molecular weight of 603.70 g/mol. Its IUPAC name is benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
• PubChem CID: 22838114
• Molecular Formula: C34H42N3O5P
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.29
• IUPAC Name: benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
• SMILES: O=C(OCc1ccccc1)[C@@H]1CCCN2CCC[C@H](NP(=O)(CCCCc3ccccc3)OCc3ccccc3)C(=O)N12
• InChI: InChI=1S/C34H42N3O5P/c38-33-31(21-12-23-36-24-13-22-32(37(33)36)34(39)41-26-29-17-6-2-7-18-29)35-43(40,42-27-30-19-8-3-9-20-30)25-11-10-16-28-14-4-1-5-15-28/h1-9,14-15,17-20,31-32H,10-13,16,21-27H2,(H,35,40)/t31-,32-,43?/m0/s1
• InChIKey: MYDDMHYDGMBPOK-VNKWJHHISA-N
• XLogP: 6.12
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The IUPAC name of benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (CID 22838114) is benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate.

What is the SMILES notation for benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The canonical SMILES for benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN2CCC[C@H](NP(=O)(CCCCc3ccccc3)OCc3ccccc3)C(=O)N12.

What is the InChIKey of benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The InChIKey is MYDDMHYDGMBPOK-VNKWJHHISA-N. The full InChI is InChI=1S/C34H42N3O5P/c38-33-31(21-12-23-36-24-13-22-32(37(33)36)34(39)41-26-29-17-6-2-7-18-29)35-43(40,42-27-30-19-8-3-9-20-30)25-11-10-16-28-14-4-1-5-15-28/h1-9,14-15,17-20,31-32H,10-13,16,21-27H2,(H,35,40)/t31-,32-,43?/m0/s1.

What are the key properties of benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 22838114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).