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

C30H26ClN3O5 — CID 98421233

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

(4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 98421233) has the molecular formula C30H26ClN3O5 and a molecular weight of 544.01 g/mol. Its IUPAC name is (4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 98421233
• Molecular Formula: C30H26ClN3O5
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.16
• IUPAC Name: (4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: Cc1ccc(CN2C(=O)O[C@H](c3ccc(NC(=O)c4cccc(Cl)c4)cc3)[C@H]2C(=O)NCc2ccco2)cc1
• InChI: InChI=1S/C30H26ClN3O5/c1-19-7-9-20(10-8-19)18-34-26(29(36)32-17-25-6-3-15-38-25)27(39-30(34)37)21-11-13-24(14-12-21)33-28(35)22-4-2-5-23(31)16-22/h2-16,26-27H,17-18H2,1H3,(H,32,36)(H,33,35)/t26-,27+/m0/s1
• InChIKey: YKEMMOYAELCDSP-RRPNLBNLSA-N
• XLogP: 5.87
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 98421233) is (4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is Cc1ccc(CN2C(=O)O[C@H](c3ccc(NC(=O)c4cccc(Cl)c4)cc3)[C@H]2C(=O)NCc2ccco2)cc1.

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

The InChIKey is YKEMMOYAELCDSP-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H26ClN3O5/c1-19-7-9-20(10-8-19)18-34-26(29(36)32-17-25-6-3-15-38-25)27(39-30(34)37)21-11-13-24(14-12-21)33-28(35)22-4-2-5-23(31)16-22/h2-16,26-27H,17-18H2,1H3,(H,32,36)(H,33,35)/t26-,27+/m0/s1.

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

(4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 544.01 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 98421233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).