[2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid

C31H47N2O9P — CID 86754460

About [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid

[2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid (PubChem CID 86754460) has the molecular formula C31H47N2O9P and a molecular weight of 622.70 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
• PubChem CID: 86754460
• Molecular Formula: C31H47N2O9P
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.30
• IUPAC Name: [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)C(COC(=O)C(C)(C)C)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1
• InChI: InChI=1S/C31H47N2O9P/c1-8-41-43(38,39)24(20-40-28(37)29(2,3)4)31(17-11-12-18-31)27(36)32-22-16-15-21-13-9-10-14-23(21)33(26(22)35)19-25(34)42-30(5,6)7/h9-10,13-14,22,24H,8,11-12,15-20H2,1-7H3,(H,32,36)(H,38,39)/t22-,24?/m0/s1
• InChIKey: PANXIHPELNHGQF-OWJIYDKWSA-N
• XLogP: 4.53
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid?

The IUPAC name of [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid (CID 86754460) is [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid.

What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid?

The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(COC(=O)C(C)(C)C)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1.

What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid?

The InChIKey is PANXIHPELNHGQF-OWJIYDKWSA-N. The full InChI is InChI=1S/C31H47N2O9P/c1-8-41-43(38,39)24(20-40-28(37)29(2,3)4)31(17-11-12-18-31)27(36)32-22-16-15-21-13-9-10-14-23(21)33(26(22)35)19-25(34)42-30(5,6)7/h9-10,13-14,22,24H,8,11-12,15-20H2,1-7H3,(H,32,36)(H,38,39)/t22-,24?/m0/s1.

What are the key properties of [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid?

[2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid has a molecular weight of 622.70 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid is sourced from PubChem (CID 86754460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).