1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C27H34F2N2O5 — CID 176799166

About 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 176799166) has the molecular formula C27H34F2N2O5 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 176799166
• Molecular Formula: C27H34F2N2O5
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: COc1cc([C@@H](C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C
• InChI: InChI=1S/C27H34F2N2O5/c1-18-22(35-3)14-21(15-23(18)36-4)19(2)31(13-9-8-12-20-10-6-5-7-11-20)25(34)30-26(24(32)33)16-27(28,29)17-26/h5-7,10-11,14-15,19H,8-9,12-13,16-17H2,1-4H3,(H,30,34)(H,32,33)/t19-/m1/s1
• InChIKey: OCWUNBLJBASPCI-LJQANCHMSA-N
• XLogP: 5.36
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 176799166) is 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is COc1cc([C@@H](C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C.

What is the InChIKey of 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is OCWUNBLJBASPCI-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34F2N2O5/c1-18-22(35-3)14-21(15-23(18)36-4)19(2)31(13-9-8-12-20-10-6-5-7-11-20)25(34)30-26(24(32)33)16-27(28,29)17-26/h5-7,10-11,14-15,19H,8-9,12-13,16-17H2,1-4H3,(H,30,34)(H,32,33)/t19-/m1/s1.

What are the key properties of 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?

1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 504.57 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).