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

C31H29N3O5 — CID 93201301

IUPAC(4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCc1ccc(CN2C(=O)O[C@@H](c3ccc(NC(=O)c4ccco4)cc3)[C@H]2C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C31H29N3O5/c1-21-10-12-23(13-11-21)20-34-27(30(36)33(2)19-22-7-4-3-5-8-22)28(39-31(34)37)24-14-16-25(17-15-24)32-29(35)26-9-6-18-38-26/h3-18,27-28H,19-20H2,1-2H3,(H,32,35)/t27-,28-/m0/s1
InChIKeyMBDBEKANBGXZRR-NSOVKSMOSA-N
MW523.59 g/mol
LogP5.56
Rot. Bonds8

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

(4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 93201301) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID93201301
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name(4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCc1ccc(CN2C(=O)O[C@@H](c3ccc(NC(=O)c4ccco4)cc3)[C@H]2C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C31H29N3O5/c1-21-10-12-23(13-11-21)20-34-27(30(36)33(2)19-22-7-4-3-5-8-22)28(39-31(34)37)24-14-16-25(17-15-24)32-29(35)26-9-6-18-38-26/h3-18,27-28H,19-20H2,1-2H3,(H,32,35)/t27-,28-/m0/s1
InChIKeyMBDBEKANBGXZRR-NSOVKSMOSA-N
XLogP5.56
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 46021021
3-benzyl-N-butan-2-yl-5-[4-(furan-2-carbonylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 46020953
(4S,5S)-3-[(4-fluorophenyl)methyl]-5-[4-(furan-2-carbonylamino)phenyl]-2-oxo-N-propan-2-yl-1,3-oxazolidine-4-carboxamide
CID 93200806
(4R,5R)-3-benzyl-5-[3-(furan-2-carbonylamino)phenyl]-2-oxo-N-phenyl-1,3-oxazolidine-4-carboxamide
CID 93202011
(4R,5S)-N,3-dibenzyl-5-[3-[(2-fluorobenzoyl)amino]phenyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 98422873
3-benzyl-N-(4-fluorophenyl)-5-[3-(furan-2-carbonylamino)phenyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42841008
(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
5-(3-benzamidophenyl)-N,N-diethyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42841197
(4S,5S)-N-ethyl-5-[4-[(2-fluorobenzoyl)amino]phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 93202810
3-[(3-fluorophenyl)methyl]-5-[4-(furan-2-carbonylamino)phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 42841392
N-[4-[4-(4-ethylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]phenyl]furan-2-carboxamide
CID 42841402
N-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]furan-2-carboxamide
CID 17403165

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 93201301) is (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is Cc1ccc(CN2C(=O)O[C@@H](c3ccc(NC(=O)c4ccco4)cc3)[C@H]2C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is MBDBEKANBGXZRR-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-21-10-12-23(13-11-21)20-34-27(30(36)33(2)19-22-7-4-3-5-8-22)28(39-31(34)37)24-14-16-25(17-15-24)32-29(35)26-9-6-18-38-26/h3-18,27-28H,19-20H2,1-2H3,(H,32,35)/t27-,28-/m0/s1.
What are the key properties of (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-benzyl-5-[4-(furan-2-carbonylamino)phenyl]-N-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93201301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).