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

C33H48N3O8P — CID 130229826

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

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 130229826) has the molecular formula C33H48N3O8P and a molecular weight of 645.73 g/mol. Its IUPAC name is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
• PubChem CID: 130229826
• Molecular Formula: C33H48N3O8P
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.32
• IUPAC Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
• SMILES: CCOP1(=O)CCN(Cc2ccccc2-c2cccnc2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H48N3O8P/c1-8-42-45(41)21-20-35(23-26-14-9-10-16-27(26)25-15-13-18-34-22-25)24-33(45,28(37)38)17-11-12-19-36(29(39)43-31(2,3)4)30(40)44-32(5,6)7/h9-10,13-16,18,22H,8,11-12,17,19-21,23-24H2,1-7H3,(H,37,38)
• InChIKey: ZHLLNJMRZPUZNC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 135.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?

The IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid (CID 130229826) is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid.

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

The canonical SMILES for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2ccccc2-c2cccnc2)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-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?

The InChIKey is ZHLLNJMRZPUZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N3O8P/c1-8-42-45(41)21-20-35(23-26-14-9-10-16-27(26)25-15-13-18-34-22-25)24-33(45,28(37)38)17-11-12-19-36(29(39)43-31(2,3)4)30(40)44-32(5,6)7/h9-10,13-16,18,22H,8,11-12,17,19-21,23-24H2,1-7H3,(H,37,38).

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

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 645.73 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(2-pyridin-3-ylphenyl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 130229826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).