5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide

C27H35N3O4 — CID 46021295

IUPAC5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCc1ccc(CN2C(=O)OC(c3cccc(NC(=O)CC(C)C)c3)C2C(=O)NCC(C)C)cc1
InChIInChI=1S/C27H35N3O4/c1-17(2)13-23(31)29-22-8-6-7-21(14-22)25-24(26(32)28-15-18(3)4)30(27(33)34-25)16-20-11-9-19(5)10-12-20/h6-12,14,17-18,24-25H,13,15-16H2,1-5H3,(H,28,32)(H,29,31)
InChIKeyCSBVHUZTNOXFPA-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.81
Rot. Bonds9

About 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide

5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 46021295) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID46021295
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCc1ccc(CN2C(=O)OC(c3cccc(NC(=O)CC(C)C)c3)C2C(=O)NCC(C)C)cc1
InChIInChI=1S/C27H35N3O4/c1-17(2)13-23(31)29-22-8-6-7-21(14-22)25-24(26(32)28-15-18(3)4)30(27(33)34-25)16-20-11-9-19(5)10-12-20/h6-12,14,17-18,24-25H,13,15-16H2,1-5H3,(H,28,32)(H,29,31)
InChIKeyCSBVHUZTNOXFPA-UHFFFAOYSA-N
XLogP4.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202400
3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 46021307
(4S,5S)-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 93202447
(4R,5R)-3-benzyl-5-[3-(3-methylbutanoylamino)phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202076
(4R,5R)-5-[3-[(4-methylbenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202523
(4R,5R)-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 93202319
N-butan-2-yl-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 46021310
(4R,5S)-N-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 93202485
(4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202679
5-(3-benzamidophenyl)-N-(3-methylbutyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 46021322
(4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide
CID 93202309
N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 42841177

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide (CID 46021295) is 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide is Cc1ccc(CN2C(=O)OC(c3cccc(NC(=O)CC(C)C)c3)C2C(=O)NCC(C)C)cc1.
What is the InChIKey of 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is CSBVHUZTNOXFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-17(2)13-23(31)29-22-8-6-7-21(14-22)25-24(26(32)28-15-18(3)4)30(27(33)34-25)16-20-11-9-19(5)10-12-20/h6-12,14,17-18,24-25H,13,15-16H2,1-5H3,(H,28,32)(H,29,31).
What are the key properties of 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide?
5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 46021295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).