(4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

C29H30ClN3O4 — CID 93202645

About (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 93202645) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93202645
• Molecular Formula: C29H30ClN3O4
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.19
• IUPAC Name: (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CC[C@H](C)NC(=O)[C@@H]1[C@H](c2cccc(NC(=O)c3cccc(Cl)c3)c2)OC(=O)N1Cc1ccc(C)cc1
• InChI: InChI=1S/C29H30ClN3O4/c1-4-19(3)31-28(35)25-26(37-29(36)33(25)17-20-13-11-18(2)12-14-20)21-7-6-10-24(16-21)32-27(34)22-8-5-9-23(30)15-22/h5-16,19,25-26H,4,17H2,1-3H3,(H,31,35)(H,32,34)/t19-,25-,26-/m0/s1
• InChIKey: RBDILKHYULFUIX-CNVLFFCLSA-N
• XLogP: 5.88
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (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) is (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is CC[C@H](C)NC(=O)[C@@H]1[C@H](c2cccc(NC(=O)c3cccc(Cl)c3)c2)OC(=O)N1Cc1ccc(C)cc1.

What is the InChIKey of (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is RBDILKHYULFUIX-CNVLFFCLSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-4-19(3)31-28(35)25-26(37-29(36)33(25)17-20-13-11-18(2)12-14-20)21-7-6-10-24(16-21)32-27(34)22-8-5-9-23(30)15-22/h5-16,19,25-26H,4,17H2,1-3H3,(H,31,35)(H,32,34)/t19-,25-,26-/m0/s1.

What are the key properties of (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

(4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-[(2S)-butan-2-yl]-5-[3-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93202645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).