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

C32H32ClN3O4 — CID 58593184

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

(3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593184) has the molecular formula C32H32ClN3O4 and a molecular weight of 558.08 g/mol. Its IUPAC name is (3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58593184
• Molecular Formula: C32H32ClN3O4
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.21
• IUPAC Name: (3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H](O)[C@H]1ON(Cc2cccc(C#Cc3ccc(Cl)cc3)c2)[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H]1CO
• InChI: InChI=1S/C32H32ClN3O4/c1-21(38)31-28(20-37)30(32(39)34-16-15-25-18-35-29-8-3-2-7-27(25)29)36(40-31)19-24-6-4-5-23(17-24)10-9-22-11-13-26(33)14-12-22/h2-8,11-14,17-18,21,28,30-31,35,37-38H,15-16,19-20H2,1H3,(H,34,39)/t21-,28-,30-,31-/m1/s1
• InChIKey: BBMZYCHWNMSALW-YXGURBSPSA-N
• XLogP: 4.05
• TPSA: 97.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (CID 58593184) is (3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.

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

The canonical SMILES for (3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is C[C@@H](O)[C@H]1ON(Cc2cccc(C#Cc3ccc(Cl)cc3)c2)[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H]1CO.

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

The InChIKey is BBMZYCHWNMSALW-YXGURBSPSA-N. The full InChI is InChI=1S/C32H32ClN3O4/c1-21(38)31-28(20-37)30(32(39)34-16-15-25-18-35-29-8-3-2-7-27(25)29)36(40-31)19-24-6-4-5-23(17-24)10-9-22-11-13-26(33)14-12-22/h2-8,11-14,17-18,21,28,30-31,35,37-38H,15-16,19-20H2,1H3,(H,34,39)/t21-,28-,30-,31-/m1/s1.

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

(3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 558.08 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).