(4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide

C24H29N3O5 — CID 99768280

IUPAC(4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1[C@@H](c2ccc(NC(=O)COC)cc2)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H29N3O5/c1-4-16(2)25-23(29)21-22(18-10-12-19(13-11-18)26-20(28)15-31-3)32-24(30)27(21)14-17-8-6-5-7-9-17/h5-13,16,21-22H,4,14-15H2,1-3H3,(H,25,29)(H,26,28)/t16-,21-,22+/m0/s1
InChIKeyVZDQGNUDWSJDNZ-WQTXXOFMSA-N
MW439.51 g/mol
LogP3.25
Rot. Bonds9

About (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 99768280) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID99768280
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1[C@@H](c2ccc(NC(=O)COC)cc2)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H29N3O5/c1-4-16(2)25-23(29)21-22(18-10-12-19(13-11-18)26-20(28)15-31-3)32-24(30)27(21)14-17-8-6-5-7-9-17/h5-13,16,21-22H,4,14-15H2,1-3H3,(H,25,29)(H,26,28)/t16-,21-,22+/m0/s1
InChIKeyVZDQGNUDWSJDNZ-WQTXXOFMSA-N
XLogP3.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93201242
3-benzyl-N-butan-2-yl-5-[4-(furan-2-carbonylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 46020953
(4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 99768539
3-benzyl-N-(2-methoxyethyl)-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-1,3-oxazolidine-4-carboxamide
CID 42840718
5-[4-[(2-methoxyacetyl)amino]phenyl]-N-(2-methoxyethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42840786
3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 42840873
(4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
CID 98422904
N-butan-2-yl-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
CID 46021310
(4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
CID 98630568
(4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
CID 93201418
3-benzyl-N-(cyclopropylmethyl)-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-1,3-oxazolidine-4-carboxamide
CID 42840724
5-(3-acetamidophenyl)-N-butan-2-yl-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42840933

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 99768280) is (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is CC[C@H](C)NC(=O)[C@@H]1[C@@H](c2ccc(NC(=O)COC)cc2)OC(=O)N1Cc1ccccc1.
What is the InChIKey of (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is VZDQGNUDWSJDNZ-WQTXXOFMSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-4-16(2)25-23(29)21-22(18-10-12-19(13-11-18)26-20(28)15-31-3)32-24(30)27(21)14-17-8-6-5-7-9-17/h5-13,16,21-22H,4,14-15H2,1-3H3,(H,25,29)(H,26,28)/t16-,21-,22+/m0/s1.
What are the key properties of (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-benzyl-N-[(2S)-butan-2-yl]-5-[4-[(2-methoxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 99768280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).