[2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid

C17H37N3O15P4 — CID 25185140

About [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid

[2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid (PubChem CID 25185140) has the molecular formula C17H37N3O15P4 and a molecular weight of 647.38 g/mol. Its IUPAC name is [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid
• PubChem CID: 25185140
• Molecular Formula: C17H37N3O15P4
• Molecular Weight: 647.38 g/mol
• Exact Mass: 647.12
• IUPAC Name: [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid
• SMILES: CC(=O)N(CCCCN(CC(P(=O)(O)O)P(=O)(O)O)C(C)=O)CCCN(CC(P(=O)(O)O)P(=O)(O)O)C(C)=O
• InChI: InChI=1S/C17H37N3O15P4/c1-13(21)18(9-6-10-20(15(3)23)12-17(38(30,31)32)39(33,34)35)7-4-5-8-19(14(2)22)11-16(36(24,25)26)37(27,28)29/h16-17H,4-12H2,1-3H3,(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)
• InChIKey: UEVNUDKUIZKFKF-UHFFFAOYSA-N
• XLogP: -0.93
• TPSA: 291.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.38
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid?

The IUPAC name of [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid (CID 25185140) is [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid.

What is the SMILES notation for [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid?

The canonical SMILES for [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid is CC(=O)N(CCCCN(CC(P(=O)(O)O)P(=O)(O)O)C(C)=O)CCCN(CC(P(=O)(O)O)P(=O)(O)O)C(C)=O.

What is the InChIKey of [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid?

The InChIKey is UEVNUDKUIZKFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O15P4/c1-13(21)18(9-6-10-20(15(3)23)12-17(38(30,31)32)39(33,34)35)7-4-5-8-19(14(2)22)11-16(36(24,25)26)37(27,28)29/h16-17H,4-12H2,1-3H3,(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35).

What are the key properties of [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid?

[2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid has a molecular weight of 647.38 g/mol, XLogP of -0.93, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[acetyl-[3-[acetyl-[4-[acetyl(2,2-diphosphonoethyl)amino]butyl]amino]propyl]amino]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25185140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).