(4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid

C46H63N3O7 — CID 159422695

IUPAC(4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid
SMILESCC(C)(C)CC1CC(c2onc(CCC(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)c2C2CC2)C1.CC(C)(C)CC1CC(c2onc(CCC(=O)O)c2C2CC2)C1
InChIInChI=1S/C28H36N2O4.C18H27NO3/c1-28(2,3)16-19-13-21(14-19)26-25(20-9-10-20)23(29-34-26)11-12-24(31)30-22(17-33-27(30)32)15-18-7-5-4-6-8-18;1-18(2,3)10-11-8-13(9-11)17-16(12-4-5-12)14(19-22-17)6-7-15(20)21/h4-8,19-22H,9-17H2,1-3H3;11-13H,4-10H2,1-3H3,(H,20,21)/t19?,21?,22-;/m0./s1
InChIKeyLPYQCSIRBRPPJP-YOEOTGMDSA-N
MW770.02 g/mol
LogP10.50
Rot. Bonds14

About (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid

(4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid (PubChem CID 159422695) has the molecular formula C46H63N3O7 and a molecular weight of 770.02 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid
PubChem CID159422695
Molecular FormulaC46H63N3O7
Molecular Weight770.02 g/mol
Exact Mass769.47
IUPAC Name(4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid
SMILESCC(C)(C)CC1CC(c2onc(CCC(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)c2C2CC2)C1.CC(C)(C)CC1CC(c2onc(CCC(=O)O)c2C2CC2)C1
InChIInChI=1S/C28H36N2O4.C18H27NO3/c1-28(2,3)16-19-13-21(14-19)26-25(20-9-10-20)23(29-34-26)11-12-24(31)30-22(17-33-27(30)32)15-18-7-5-4-6-8-18;1-18(2,3)10-11-8-13(9-11)17-16(12-4-5-12)14(19-22-17)6-7-15(20)21/h4-8,19-22H,9-17H2,1-3H3;11-13H,4-10H2,1-3H3,(H,20,21)/t19?,21?,22-;/m0./s1
InChIKeyLPYQCSIRBRPPJP-YOEOTGMDSA-N
XLogP10.50
TPSA135.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.02
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-ethoxy-5-oxopentanoic acid;ethyl (4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-oxopentanoate
CID 161360255
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
4-benzyl-3-(3-cyclohexylpropanoyl)-1,3-oxazolidin-2-one
CID 19797155
(4R)-4-benzyl-3-[3-(4-bromophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 57045887
(4S)-4-benzyl-3-(4-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 10592004
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
4-benzyl-3-(3-hydroxy-3-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 118938439
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione
CID 176582828
(4R)-4-benzyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 70251380
4-benzyl-3-(5-pyridin-4-ylpentanoyl)-1,3-oxazolidin-2-one
CID 23373753
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid?
The IUPAC name of (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid (CID 159422695) is (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid.
What is the SMILES notation for (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid?
The canonical SMILES for (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid is CC(C)(C)CC1CC(c2onc(CCC(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)c2C2CC2)C1.CC(C)(C)CC1CC(c2onc(CCC(=O)O)c2C2CC2)C1.
What is the InChIKey of (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid?
The InChIKey is LPYQCSIRBRPPJP-YOEOTGMDSA-N. The full InChI is InChI=1S/C28H36N2O4.C18H27NO3/c1-28(2,3)16-19-13-21(14-19)26-25(20-9-10-20)23(29-34-26)11-12-24(31)30-22(17-33-27(30)32)15-18-7-5-4-6-8-18;1-18(2,3)10-11-8-13(9-11)17-16(12-4-5-12)14(19-22-17)6-7-15(20)21/h4-8,19-22H,9-17H2,1-3H3;11-13H,4-10H2,1-3H3,(H,20,21)/t19?,21?,22-;/m0./s1.
What are the key properties of (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid?
(4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid has a molecular weight of 770.02 g/mol, XLogP of 10.50, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoyl]-1,3-oxazolidin-2-one;3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]propanoic acid is sourced from PubChem (CID 159422695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).