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

C30H33N3O4 — CID 98630568

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

(4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide (PubChem CID 98630568) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
• PubChem CID: 98630568
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: (4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
• SMILES: CCCC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@H]2C(=O)N[C@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C30H33N3O4/c1-4-8-26(34)32-25-17-15-24(16-18-25)28-27(29(35)31-21(3)23-9-6-5-7-10-23)33(30(36)37-28)19-22-13-11-20(2)12-14-22/h5-7,9-18,21,27-28H,4,8,19H2,1-3H3,(H,31,35)(H,32,34)/t21-,27-,28+/m1/s1
• InChIKey: DBJPDGDBNPXOGG-FQNJNTOFSA-N
• XLogP: 5.67
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide (CID 98630568) is (4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide is CCCC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@H]2C(=O)N[C@H](C)c2ccccc2)cc1.

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

The InChIKey is DBJPDGDBNPXOGG-FQNJNTOFSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-8-26(34)32-25-17-15-24(16-18-25)28-27(29(35)31-21(3)23-9-6-5-7-10-23)33(30(36)37-28)19-22-13-11-20(2)12-14-22/h5-7,9-18,21,27-28H,4,8,19H2,1-3H3,(H,31,35)(H,32,34)/t21-,27-,28+/m1/s1.

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

(4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[4-(butanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 98630568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).