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

C32H33N3O5 — CID 143170863

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

(3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 143170863) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 143170863
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: (3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC(O)C1ON(Cc2ccc(C#Cc3cccc(O)c3)cc2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO
• InChI: InChI=1S/C32H33N3O5/c1-21(37)31-28(20-36)30(32(39)33-16-15-25-18-34-29-8-3-2-7-27(25)29)35(40-31)19-24-13-10-22(11-14-24)9-12-23-5-4-6-26(38)17-23/h2-8,10-11,13-14,17-18,21,28,30-31,34,36-38H,15-16,19-20H2,1H3,(H,33,39)/t21?,28-,30-,31?/m0/s1
• InChIKey: UCYBDZWJPFKCGB-BBNBSKLCSA-N
• XLogP: 3.11
• TPSA: 118.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (CID 143170863) is (3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is CC(O)C1ON(Cc2ccc(C#Cc3cccc(O)c3)cc2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO.

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

The InChIKey is UCYBDZWJPFKCGB-BBNBSKLCSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-21(37)31-28(20-36)30(32(39)33-16-15-25-18-34-29-8-3-2-7-27(25)29)35(40-31)19-24-13-10-22(11-14-24)9-12-23-5-4-6-26(38)17-23/h2-8,10-11,13-14,17-18,21,28,30-31,34,36-38H,15-16,19-20H2,1H3,(H,33,39)/t21?,28-,30-,31?/m0/s1.

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

(3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 3.11, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 143170863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).