(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid

C29H36ClNO6 — CID 158242736

IUPAC(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid
SMILESCc1ccc(CC(=O)C[C@H](CCC(=O)O)c2noc(C3CC(CC(C)(C)C(=O)O)C3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C29H36ClNO6/c1-16-4-5-19(23(30)10-16)13-22(32)14-20(8-9-24(33)34)26-25(18-6-7-18)27(37-31-26)21-11-17(12-21)15-29(2,3)28(35)36/h4-5,10,17-18,20-21H,6-9,11-15H2,1-3H3,(H,33,34)(H,35,36)/t17?,20-,21?/m0/s1
InChIKeyOGAGSBUHXTUSAR-SGDIKTSBSA-N
MW530.06 g/mol
LogP6.66
Rot. Bonds13

About (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid

(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid (PubChem CID 158242736) has the molecular formula C29H36ClNO6 and a molecular weight of 530.06 g/mol. Its IUPAC name is (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid
PubChem CID158242736
Molecular FormulaC29H36ClNO6
Molecular Weight530.06 g/mol
Exact Mass529.22
IUPAC Name(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid
SMILESCc1ccc(CC(=O)C[C@H](CCC(=O)O)c2noc(C3CC(CC(C)(C)C(=O)O)C3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C29H36ClNO6/c1-16-4-5-19(23(30)10-16)13-22(32)14-20(8-9-24(33)34)26-25(18-6-7-18)27(37-31-26)21-11-17(12-21)15-29(2,3)28(35)36/h4-5,10,17-18,20-21H,6-9,11-15H2,1-3H3,(H,33,34)(H,35,36)/t17?,20-,21?/m0/s1
InChIKeyOGAGSBUHXTUSAR-SGDIKTSBSA-N
XLogP6.66
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid?
The IUPAC name of (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid (CID 158242736) is (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid.
What is the SMILES notation for (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid?
The canonical SMILES for (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid is Cc1ccc(CC(=O)C[C@H](CCC(=O)O)c2noc(C3CC(CC(C)(C)C(=O)O)C3)c2C2CC2)c(Cl)c1.
What is the InChIKey of (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid?
The InChIKey is OGAGSBUHXTUSAR-SGDIKTSBSA-N. The full InChI is InChI=1S/C29H36ClNO6/c1-16-4-5-19(23(30)10-16)13-22(32)14-20(8-9-24(33)34)26-25(18-6-7-18)27(37-31-26)21-11-17(12-21)15-29(2,3)28(35)36/h4-5,10,17-18,20-21H,6-9,11-15H2,1-3H3,(H,33,34)(H,35,36)/t17?,20-,21?/m0/s1.
What are the key properties of (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid?
(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid has a molecular weight of 530.06 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid is sourced from PubChem (CID 158242736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).