1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C29H35ClF2N2O6 — CID 167095949

IUPAC1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCCOc1cc(CN(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)c(Cl)c(OCC)c1C1CC1
InChIInChI=1S/C29H35ClF2N2O6/c1-3-39-22-14-21(24(30)25(40-4-2)23(22)20-10-11-20)15-34(12-13-38-16-19-8-6-5-7-9-19)27(37)33-28(26(35)36)17-29(31,32)18-28/h5-9,14,20H,3-4,10-13,15-18H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyBSCLGLCFBWDOGK-UHFFFAOYSA-N
MW581.06 g/mol
LogP6.00
Rot. Bonds14

About 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 167095949) has the molecular formula C29H35ClF2N2O6 and a molecular weight of 581.06 g/mol. Its IUPAC name is 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID167095949
Molecular FormulaC29H35ClF2N2O6
Molecular Weight581.06 g/mol
Exact Mass580.22
IUPAC Name1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCCOc1cc(CN(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)c(Cl)c(OCC)c1C1CC1
InChIInChI=1S/C29H35ClF2N2O6/c1-3-39-22-14-21(24(30)25(40-4-2)23(22)20-10-11-20)15-34(12-13-38-16-19-8-6-5-7-9-19)27(37)33-28(26(35)36)17-29(31,32)18-28/h5-9,14,20H,3-4,10-13,15-18H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyBSCLGLCFBWDOGK-UHFFFAOYSA-N
XLogP6.00
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.06
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 167095949) is 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCOc1cc(CN(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)c(Cl)c(OCC)c1C1CC1.
What is the InChIKey of 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is BSCLGLCFBWDOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF2N2O6/c1-3-39-22-14-21(24(30)25(40-4-2)23(22)20-10-11-20)15-34(12-13-38-16-19-8-6-5-7-9-19)27(37)33-28(26(35)36)17-29(31,32)18-28/h5-9,14,20H,3-4,10-13,15-18H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 581.06 g/mol, XLogP of 6.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chloro-4-cyclopropyl-3,5-diethoxyphenyl)methyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 167095949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).