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

C29H31N3O4 — CID 93202679

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

(4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 93202679) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93202679
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CCCC(=O)Nc1cccc([C@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)NCc2ccccc2)c1
• InChI: InChI=1S/C29H31N3O4/c1-3-8-25(33)31-24-12-7-11-23(17-24)27-26(28(34)30-18-21-9-5-4-6-10-21)32(29(35)36-27)19-22-15-13-20(2)14-16-22/h4-7,9-17,26-27H,3,8,18-19H2,1-2H3,(H,30,34)(H,31,33)/t26-,27+/m0/s1
• InChIKey: QFDRYZUSHHPPBH-RRPNLBNLSA-N
• XLogP: 5.11
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 93202679) is (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is CCCC(=O)Nc1cccc([C@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)NCc2ccccc2)c1.

What is the InChIKey of (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is QFDRYZUSHHPPBH-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-3-8-25(33)31-24-12-7-11-23(17-24)27-26(28(34)30-18-21-9-5-4-6-10-21)32(29(35)36-27)19-22-15-13-20(2)14-16-22/h4-7,9-17,26-27H,3,8,18-19H2,1-2H3,(H,30,34)(H,31,33)/t26-,27+/m0/s1.

What are the key properties of (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

(4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-N-benzyl-5-[3-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93202679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).