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

C28H31N3O4S — CID 93201648

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

(4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide (PubChem CID 93201648) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is (4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93201648
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: (4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide
• SMILES: Cc1cccc(CN2C(=O)O[C@@H](c3ccc(NC(=O)c4cccs4)cc3)[C@H]2C(=O)NCCC(C)C)c1
• InChI: InChI=1S/C28H31N3O4S/c1-18(2)13-14-29-27(33)24-25(35-28(34)31(24)17-20-7-4-6-19(3)16-20)21-9-11-22(12-10-21)30-26(32)23-8-5-15-36-23/h4-12,15-16,18,24-25H,13-14,17H2,1-3H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1
• InChIKey: LNSVUUAXSVLLCK-DQEYMECFSA-N
• XLogP: 5.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide (CID 93201648) is (4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide is Cc1cccc(CN2C(=O)O[C@@H](c3ccc(NC(=O)c4cccs4)cc3)[C@H]2C(=O)NCCC(C)C)c1.

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

The InChIKey is LNSVUUAXSVLLCK-DQEYMECFSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-18(2)13-14-29-27(33)24-25(35-28(34)31(24)17-20-7-4-6-19(3)16-20)21-9-11-22(12-10-21)30-26(32)23-8-5-15-36-23/h4-12,15-16,18,24-25H,13-14,17H2,1-3H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1.

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

(4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-(3-methylbutyl)-3-[(3-methylphenyl)methyl]-2-oxo-5-[4-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93201648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).