(4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide

C25H31N3O4 — CID 93202309

IUPAC(4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide
SMILESCc1ccc(CN2C(=O)O[C@@H](c3cccc(NC(=O)C(C)C)c3)[C@@H]2C(=O)NC(C)C)cc1
InChIInChI=1S/C25H31N3O4/c1-15(2)23(29)27-20-8-6-7-19(13-20)22-21(24(30)26-16(3)4)28(25(31)32-22)14-18-11-9-17(5)10-12-18/h6-13,15-16,21-22H,14H2,1-5H3,(H,26,30)(H,27,29)/t21-,22+/m1/s1
InChIKeyWNSMYITZXOFQSM-YADHBBJMSA-N
MW437.54 g/mol
LogP4.18
Rot. Bonds7

About (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide

(4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide (PubChem CID 93202309) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide
PubChem CID93202309
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide
SMILESCc1ccc(CN2C(=O)O[C@@H](c3cccc(NC(=O)C(C)C)c3)[C@@H]2C(=O)NC(C)C)cc1
InChIInChI=1S/C25H31N3O4/c1-15(2)23(29)27-20-8-6-7-19(13-20)22-21(24(30)26-16(3)4)28(25(31)32-22)14-18-11-9-17(5)10-12-18/h6-13,15-16,21-22H,14H2,1-5H3,(H,26,30)(H,27,29)/t21-,22+/m1/s1
InChIKeyWNSMYITZXOFQSM-YADHBBJMSA-N
XLogP4.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide
CID 42841307
N-butan-2-yl-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 46021310
3-[(4-fluorophenyl)methyl]-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide
CID 42840604
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
(4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202645
(4R,5R)-5-[3-[(4-methylbenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202523
5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 46021295
(4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202400
3-[(3-fluorophenyl)methyl]-5-[4-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide
CID 42841414
(4S,5R)-3-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93203006
3-benzyl-N,N-diethyl-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42841031

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide (CID 93202309) is (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide is Cc1ccc(CN2C(=O)O[C@@H](c3cccc(NC(=O)C(C)C)c3)[C@@H]2C(=O)NC(C)C)cc1.
What is the InChIKey of (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide?
The InChIKey is WNSMYITZXOFQSM-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-15(2)23(29)27-20-8-6-7-19(13-20)22-21(24(30)26-16(3)4)28(25(31)32-22)14-18-11-9-17(5)10-12-18/h6-13,15-16,21-22H,14H2,1-5H3,(H,26,30)(H,27,29)/t21-,22+/m1/s1.
What are the key properties of (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide?
(4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(4-methylphenyl)methyl]-5-[3-(2-methylpropanoylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93202309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).