4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid

C26H40N3O9P — CID 67580262

About 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid

4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid (PubChem CID 67580262) has the molecular formula C26H40N3O9P and a molecular weight of 569.59 g/mol. Its IUPAC name is 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid.

Molecular Properties

• Compound Name: 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid
• PubChem CID: 67580262
• Molecular Formula: C26H40N3O9P
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.25
• IUPAC Name: 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid
• SMILES: CNC(=O)C(CCCC1CCCCC1)(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
• InChI: InChI=1S/C26H40N3O9P/c1-18(30)28-22(17-20-10-12-21(13-11-20)38-39(35,36)37)24(33)29-26(25(34)27-2,16-14-23(31)32)15-6-9-19-7-4-3-5-8-19/h10-13,19,22H,3-9,14-17H2,1-2H3,(H,27,34)(H,28,30)(H,29,33)(H,31,32)(H2,35,36,37)
• InChIKey: XPNKAPDTVMVPKB-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 191.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid?

The IUPAC name of 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid (CID 67580262) is 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid.

What is the SMILES notation for 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid?

The canonical SMILES for 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid is CNC(=O)C(CCCC1CCCCC1)(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O.

What is the InChIKey of 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid?

The InChIKey is XPNKAPDTVMVPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N3O9P/c1-18(30)28-22(17-20-10-12-21(13-11-20)38-39(35,36)37)24(33)29-26(25(34)27-2,16-14-23(31)32)15-6-9-19-7-4-3-5-8-19/h10-13,19,22H,3-9,14-17H2,1-2H3,(H,27,34)(H,28,30)(H,29,33)(H,31,32)(H2,35,36,37).

What are the key properties of 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid?

4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid has a molecular weight of 569.59 g/mol, XLogP of 2.42, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-7-cyclohexyl-4-(methylcarbamoyl)heptanoic acid is sourced from PubChem (CID 67580262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).