(4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid

C27H32FN3O5 — CID 121345982

IUPAC(4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3cc(CCC(C)C)on3)c2C2CC2)c(F)c1
InChIInChI=1S/C27H32FN3O5/c1-15(2)4-9-19-14-22(30-35-19)27-25(17-6-7-17)26(31-36-27)18(8-11-24(33)34)13-23(32)29-21-10-5-16(3)12-20(21)28/h5,10,12,14-15,17-18H,4,6-9,11,13H2,1-3H3,(H,29,32)(H,33,34)/t18-/m0/s1
InChIKeyZNJRVXJTNFKLAF-SFHVURJKSA-N
MW497.57 g/mol
LogP6.22
Rot. Bonds12

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

(4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid (PubChem CID 121345982) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
PubChem CID121345982
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name(4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3cc(CCC(C)C)on3)c2C2CC2)c(F)c1
InChIInChI=1S/C27H32FN3O5/c1-15(2)4-9-19-14-22(30-35-19)27-25(17-6-7-17)26(31-36-27)18(8-11-24(33)34)13-23(32)29-21-10-5-16(3)12-20(21)28/h5,10,12,14-15,17-18H,4,6-9,11,13H2,1-3H3,(H,29,32)(H,33,34)/t18-/m0/s1
InChIKeyZNJRVXJTNFKLAF-SFHVURJKSA-N
XLogP6.22
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid with MolForge

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Related Compounds

(5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid
CID 121346183
(4S)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid
CID 121345383
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
CID 71134781
sodium (4S)-6-(4-chloro-2-fluoroanilino)-4-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 131747744
methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 71135572
(3S)-N-(4-chloro-2-fluorophenyl)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanamide
CID 121345405
6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 144615351
3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
CID 71135573
(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
tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate
CID 121345404
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide
CID 121345663
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345517

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid?
The IUPAC name of (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid (CID 121345982) is (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid?
The canonical SMILES for (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid is Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc(-c3cc(CCC(C)C)on3)c2C2CC2)c(F)c1.
What is the InChIKey of (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid?
The InChIKey is ZNJRVXJTNFKLAF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-15(2)4-9-19-14-22(30-35-19)27-25(17-6-7-17)26(31-36-27)18(8-11-24(33)34)13-23(32)29-21-10-5-16(3)12-20(21)28/h5,10,12,14-15,17-18H,4,6-9,11,13H2,1-3H3,(H,29,32)(H,33,34)/t18-/m0/s1.
What are the key properties of (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid?
(4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid has a molecular weight of 497.57 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-(2-fluoro-4-methylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 121345982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).