(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide

C30H41ClN2O3 — CID 176984985

IUPAC(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide
SMILESCCC(=O)CC[C@@H](CC(=O)Nc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C30H41ClN2O3/c1-6-23(34)11-10-21(16-26(35)32-25-12-7-18(2)13-24(25)31)28-27(20-8-9-20)29(36-33-28)22-14-19(15-22)17-30(3,4)5/h7,12-13,19-22H,6,8-11,14-17H2,1-5H3,(H,32,35)/t19?,21-,22?/m0/s1
InChIKeyVUKSXRIAROQHNK-IRQNMHNUSA-N
MW513.12 g/mol
LogP8.32
Rot. Bonds11

About (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide

(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide (PubChem CID 176984985) has the molecular formula C30H41ClN2O3 and a molecular weight of 513.12 g/mol. Its IUPAC name is (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide.

Molecular Properties

Compound Name(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide
PubChem CID176984985
Molecular FormulaC30H41ClN2O3
Molecular Weight513.12 g/mol
Exact Mass512.28
IUPAC Name(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide
SMILESCCC(=O)CC[C@@H](CC(=O)Nc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C30H41ClN2O3/c1-6-23(34)11-10-21(16-26(35)32-25-12-7-18(2)13-24(25)31)28-27(20-8-9-20)29(36-33-28)22-14-19(15-22)17-30(3,4)5/h7,12-13,19-22H,6,8-11,14-17H2,1-5H3,(H,32,35)/t19?,21-,22?/m0/s1
InChIKeyVUKSXRIAROQHNK-IRQNMHNUSA-N
XLogP8.32
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.12
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 71114721
(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
methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 121346177
6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 144615351
N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanamide
CID 90130842
(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 121346069
tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate
CID 71134796
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
CID 71134781
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345517
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide
CID 121345663
(3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid
CID 71127467
3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
CID 71135573

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide?
The IUPAC name of (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide (CID 176984985) is (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide.
What is the SMILES notation for (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide?
The canonical SMILES for (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide is CCC(=O)CC[C@@H](CC(=O)Nc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1.
What is the InChIKey of (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide?
The InChIKey is VUKSXRIAROQHNK-IRQNMHNUSA-N. The full InChI is InChI=1S/C30H41ClN2O3/c1-6-23(34)11-10-21(16-26(35)32-25-12-7-18(2)13-24(25)31)28-27(20-8-9-20)29(36-33-28)22-14-19(15-22)17-30(3,4)5/h7,12-13,19-22H,6,8-11,14-17H2,1-5H3,(H,32,35)/t19?,21-,22?/m0/s1.
What are the key properties of (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide?
(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide has a molecular weight of 513.12 g/mol, XLogP of 8.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide is sourced from PubChem (CID 176984985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).