1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H28N2O5 — CID 66964579

IUPAC1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)N(c1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)noc1C)C1CCC1
InChIInChI=1S/C27H28N2O5/c1-3-33-26(32)29(22-5-4-6-22)24-17(2)34-28-23(24)20-9-7-18(8-10-20)19-11-13-21(14-12-19)27(15-16-27)25(30)31/h7-14,22H,3-6,15-16H2,1-2H3,(H,30,31)
InChIKeyOKUUFARKMMVKBQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.95
Rot. Bonds7

About 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66964579) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID66964579
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)N(c1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)noc1C)C1CCC1
InChIInChI=1S/C27H28N2O5/c1-3-33-26(32)29(22-5-4-6-22)24-17(2)34-28-23(24)20-9-7-18(8-10-20)19-11-13-21(14-12-19)27(15-16-27)25(30)31/h7-14,22H,3-6,15-16H2,1-2H3,(H,30,31)
InChIKeyOKUUFARKMMVKBQ-UHFFFAOYSA-N
XLogP5.95
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-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-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66964579) is 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCOC(=O)N(c1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)noc1C)C1CCC1.
What is the InChIKey of 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OKUUFARKMMVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-33-26(32)29(22-5-4-6-22)24-17(2)34-28-23(24)20-9-7-18(8-10-20)19-11-13-21(14-12-19)27(15-16-27)25(30)31/h7-14,22H,3-6,15-16H2,1-2H3,(H,30,31).
What are the key properties of 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66964579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).