4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid

C32H39N3O6 — CID 144883826

About 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid

4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid (PubChem CID 144883826) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid
• PubChem CID: 144883826
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)C1=CC=C(c2ccc(C(=O)O)cc2)C1)C(CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C32H39N3O6/c1-3-5-7-12-28(29(4-2)35(22-36)41-20-23-10-8-6-9-11-23)31(38)34-21-33-30(37)27-18-17-26(19-27)24-13-15-25(16-14-24)32(39)40/h6,8-11,13-18,22,28-29H,3-5,7,12,19-21H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)
• InChIKey: LFUKOOVQIAXBQF-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid?

The IUPAC name of 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid (CID 144883826) is 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid?

The canonical SMILES for 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid is CCCCCC(C(=O)NCNC(=O)C1=CC=C(c2ccc(C(=O)O)cc2)C1)C(CC)N(C=O)OCc1ccccc1.

What is the InChIKey of 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid?

The InChIKey is LFUKOOVQIAXBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-3-5-7-12-28(29(4-2)35(22-36)41-20-23-10-8-6-9-11-23)31(38)34-21-33-30(37)27-18-17-26(19-27)24-13-15-25(16-14-24)32(39)40/h6,8-11,13-18,22,28-29H,3-5,7,12,19-21H2,1-2H3,(H,33,37)(H,34,38)(H,39,40).

What are the key properties of 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid?

4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid has a molecular weight of 561.68 g/mol, XLogP of 4.85, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid is sourced from PubChem (CID 144883826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).