12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid

C27H49N2O10P3 — CID 122631835

About 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid

12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid (PubChem CID 122631835) has the molecular formula C27H49N2O10P3 and a molecular weight of 654.62 g/mol. Its IUPAC name is 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid
• PubChem CID: 122631835
• Molecular Formula: C27H49N2O10P3
• Molecular Weight: 654.62 g/mol
• Exact Mass: 654.26
• IUPAC Name: 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid
• SMILES: O=C(O)CCCCCCCCCCC(=O)NC(CCC(=O)N(CCOCCC(=O)P)CCOCCC(=O)PP)C(=O)O
• InChI: InChI=1S/C27H49N2O10P3/c30-22(9-7-5-3-1-2-4-6-8-10-24(32)33)28-21(27(36)37)11-12-23(31)29(15-19-38-17-13-25(34)40)16-20-39-18-14-26(35)42-41/h21,42H,1-20,40-41H2,(H,28,30)(H,32,33)(H,36,37)
• InChIKey: FNKHWRLOJNMORH-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 176.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
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 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid (CID 122631835) is 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid is O=C(O)CCCCCCCCCCC(=O)NC(CCC(=O)N(CCOCCC(=O)P)CCOCCC(=O)PP)C(=O)O.

What is the InChIKey of 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid?

The InChIKey is FNKHWRLOJNMORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N2O10P3/c30-22(9-7-5-3-1-2-4-6-8-10-24(32)33)28-21(27(36)37)11-12-23(31)29(15-19-38-17-13-25(34)40)16-20-39-18-14-26(35)42-41/h21,42H,1-20,40-41H2,(H,28,30)(H,32,33)(H,36,37).

What are the key properties of 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid?

12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid has a molecular weight of 654.62 g/mol, XLogP of 3.36, 29 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[1-carboxy-4-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-4-oxobutyl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 122631835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).