3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid

C30H38N2O6 — CID 91068956

About 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid

3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid (PubChem CID 91068956) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
• PubChem CID: 91068956
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
• SMILES: CCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCCCc3c(N)cc(C(=O)O)cc3N)cc2)CC1
• InChI: InChI=1S/C30H38N2O6/c1-2-5-20-7-12-22(13-8-20)30(36)38-24-14-9-21(10-15-24)11-16-28(33)37-17-4-3-6-25-26(31)18-23(29(34)35)19-27(25)32/h9-11,14-16,18-20,22H,2-8,12-13,17,31-32H2,1H3,(H,34,35)
• InChIKey: YDXMERFFSXLZAJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 141.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid?

The IUPAC name of 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid (CID 91068956) is 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid.

What is the SMILES notation for 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid?

The canonical SMILES for 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid is CCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCCCc3c(N)cc(C(=O)O)cc3N)cc2)CC1.

What is the InChIKey of 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid?

The InChIKey is YDXMERFFSXLZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-2-5-20-7-12-22(13-8-20)30(36)38-24-14-9-21(10-15-24)11-16-28(33)37-17-4-3-6-25-26(31)18-23(29(34)35)19-27(25)32/h9-11,14-16,18-20,22H,2-8,12-13,17,31-32H2,1H3,(H,34,35).

What are the key properties of 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid?

3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid has a molecular weight of 522.64 g/mol, XLogP of 5.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid is sourced from PubChem (CID 91068956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).