3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid

C35H51N2O8P — CID 135365216

About 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid (PubChem CID 135365216) has the molecular formula C35H51N2O8P and a molecular weight of 658.77 g/mol. Its IUPAC name is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid
• PubChem CID: 135365216
• Molecular Formula: C35H51N2O8P
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.34
• IUPAC Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid
• SMILES: CCOP1(=O)CCCN(Cc2cccc(-c3ccccc3)c2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H51N2O8P/c1-8-43-46(42)23-15-21-36(25-27-16-14-19-29(24-27)28-17-10-9-11-18-28)26-35(46,30(38)39)20-12-13-22-37(31(40)44-33(2,3)4)32(41)45-34(5,6)7/h9-11,14,16-19,24H,8,12-13,15,20-23,25-26H2,1-7H3,(H,38,39)
• InChIKey: MFBREEGXAVDZMW-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid?

The IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid (CID 135365216) is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid.

What is the SMILES notation for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid?

The canonical SMILES for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid is CCOP1(=O)CCCN(Cc2cccc(-c3ccccc3)c2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid?

The InChIKey is MFBREEGXAVDZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N2O8P/c1-8-43-46(42)23-15-21-36(25-27-16-14-19-29(24-27)28-17-10-9-11-18-28)26-35(46,30(38)39)20-12-13-22-37(31(40)44-33(2,3)4)32(41)45-34(5,6)7/h9-11,14,16-19,24H,8,12-13,15,20-23,25-26H2,1-7H3,(H,38,39).

What are the key properties of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid?

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid has a molecular weight of 658.77 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(3-phenylphenyl)methyl]-1,4λ5-azaphosphepane-3-carboxylic acid is sourced from PubChem (CID 135365216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).