(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

C29H39ClN2O4 — CID 71134795

IUPAC(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
SMILESCCC(C)(C)CC1CC(c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(C)cc3Cl)c2C2CC2)C1
InChIInChI=1S/C29H39ClN2O4/c1-5-29(3,4)16-18-13-21(14-18)28-26(19-7-8-19)27(32-36-28)20(9-11-25(34)35)15-24(33)31-23-10-6-17(2)12-22(23)30/h6,10,12,18-21H,5,7-9,11,13-16H2,1-4H3,(H,31,33)(H,34,35)/t18?,20-,21?/m0/s1
InChIKeyWHQMSSFIQKYVTF-CKHPTIKVSA-N
MW515.09 g/mol
LogP7.81
Rot. Bonds12

About (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid (PubChem CID 71134795) has the molecular formula C29H39ClN2O4 and a molecular weight of 515.09 g/mol. Its IUPAC name is (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
PubChem CID71134795
Molecular FormulaC29H39ClN2O4
Molecular Weight515.09 g/mol
Exact Mass514.26
IUPAC Name(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
SMILESCCC(C)(C)CC1CC(c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(C)cc3Cl)c2C2CC2)C1
InChIInChI=1S/C29H39ClN2O4/c1-5-29(3,4)16-18-13-21(14-18)28-26(19-7-8-19)27(32-36-28)20(9-11-25(34)35)15-24(33)31-23-10-6-17(2)12-22(23)30/h6,10,12,18-21H,5,7-9,11,13-16H2,1-4H3,(H,31,33)(H,34,35)/t18?,20-,21?/m0/s1
InChIKeyWHQMSSFIQKYVTF-CKHPTIKVSA-N
XLogP7.81
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The IUPAC name of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid (CID 71134795) is (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid.
What is the SMILES notation for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The canonical SMILES for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid is CCC(C)(C)CC1CC(c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(C)cc3Cl)c2C2CC2)C1.
What is the InChIKey of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The InChIKey is WHQMSSFIQKYVTF-CKHPTIKVSA-N. The full InChI is InChI=1S/C29H39ClN2O4/c1-5-29(3,4)16-18-13-21(14-18)28-26(19-7-8-19)27(32-36-28)20(9-11-25(34)35)15-24(33)31-23-10-6-17(2)12-22(23)30/h6,10,12,18-21H,5,7-9,11,13-16H2,1-4H3,(H,31,33)(H,34,35)/t18?,20-,21?/m0/s1.
What are the key properties of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid has a molecular weight of 515.09 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid is sourced from PubChem (CID 71134795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).