(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

C33H39N3O4 — CID 58593160

About (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593160) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58593160
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
• SMILES: Cc1ccc(CCc2ccc(CN3O[C@@H]([C@H](C)O)[C@@H](CO)[C@H]3C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
• InChI: InChI=1S/C33H39N3O4/c1-22-7-9-24(10-8-22)11-12-25-13-15-26(16-14-25)20-36-31(29(21-37)32(40-36)23(2)38)33(39)34-18-17-27-19-35-30-6-4-3-5-28(27)30/h3-10,13-16,19,23,29,31-32,35,37-38H,11-12,17-18,20-21H2,1-2H3,(H,34,39)/t23-,29-,31-,32-/m0/s1
• InChIKey: KTZZEQXQEMIFLT-AUCRLNOXSA-N
• XLogP: 4.09
• TPSA: 97.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (CID 58593160) is (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is Cc1ccc(CCc2ccc(CN3O[C@@H]([C@H](C)O)[C@@H](CO)[C@H]3C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.

What is the InChIKey of (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is KTZZEQXQEMIFLT-AUCRLNOXSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-22-7-9-24(10-8-22)11-12-25-13-15-26(16-14-25)20-36-31(29(21-37)32(40-36)23(2)38)33(39)34-18-17-27-19-35-30-6-4-3-5-28(27)30/h3-10,13-16,19,23,29,31-32,35,37-38H,11-12,17-18,20-21H2,1-2H3,(H,34,39)/t23-,29-,31-,32-/m0/s1.

What are the key properties of (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 541.69 g/mol, XLogP of 4.09, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).