1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid

C33H44F2N2O6 — CID 176799327

About 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid

1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (PubChem CID 176799327) has the molecular formula C33H44F2N2O6 and a molecular weight of 602.72 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
• PubChem CID: 176799327
• Molecular Formula: C33H44F2N2O6
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.32
• IUPAC Name: 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
• SMILES: CCOc1cc([C@@H](C)N(CCC(F)(F)Cc2ccccc2)C(=O)NC2(C(=O)O)CC(OCC)C2)cc(OCC)c1C1CC1
• InChI: InChI=1S/C33H44F2N2O6/c1-5-41-26-20-32(21-26,30(38)39)36-31(40)37(16-15-33(34,35)19-23-11-9-8-10-12-23)22(4)25-17-27(42-6-2)29(24-13-14-24)28(18-25)43-7-3/h8-12,17-18,22,24,26H,5-7,13-16,19-21H2,1-4H3,(H,36,40)(H,38,39)/t22-,26?,32?/m1/s1
• InChIKey: KDWCNMGIBRYIRB-QQCCTDADSA-N
• XLogP: 6.72
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (CID 176799327) is 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is CCOc1cc([C@@H](C)N(CCC(F)(F)Cc2ccccc2)C(=O)NC2(C(=O)O)CC(OCC)C2)cc(OCC)c1C1CC1.

What is the InChIKey of 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

The InChIKey is KDWCNMGIBRYIRB-QQCCTDADSA-N. The full InChI is InChI=1S/C33H44F2N2O6/c1-5-41-26-20-32(21-26,30(38)39)36-31(40)37(16-15-33(34,35)19-23-11-9-8-10-12-23)22(4)25-17-27(42-6-2)29(24-13-14-24)28(18-25)43-7-3/h8-12,17-18,22,24,26H,5-7,13-16,19-21H2,1-4H3,(H,36,40)(H,38,39)/t22-,26?,32?/m1/s1.

What are the key properties of 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid has a molecular weight of 602.72 g/mol, XLogP of 6.72, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(1R)-1-(4-cyclopropyl-3,5-diethoxyphenyl)ethyl]-(3,3-difluoro-4-phenylbutyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).