(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

C33H45N3O4 — CID 143170862

About (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 143170862) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 143170862
• Molecular Formula: C33H45N3O4
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.34
• IUPAC Name: (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC1CCC(C#Cc2ccc(CN3O[C@H]([C@@H](C)O)[C@H](CO)[C@@H]3C(=O)NCCCN(C)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C33H45N3O4/c1-24-10-12-26(13-11-24)14-15-27-16-18-28(19-17-27)22-36-31(30(23-37)32(40-36)25(2)38)33(39)34-20-7-21-35(3)29-8-5-4-6-9-29/h4-6,8-9,16-19,24-26,30-32,37-38H,7,10-13,20-23H2,1-3H3,(H,34,39)/t24?,25-,26?,30-,31-,32-/m1/s1
• InChIKey: KDYIUSNPXAWFJV-SEUJMWEFSA-N
• XLogP: 3.98
• TPSA: 85.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (CID 143170862) is (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is CC1CCC(C#Cc2ccc(CN3O[C@H]([C@@H](C)O)[C@H](CO)[C@@H]3C(=O)NCCCN(C)c3ccccc3)cc2)CC1.

What is the InChIKey of (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is KDYIUSNPXAWFJV-SEUJMWEFSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-24-10-12-26(13-11-24)14-15-27-16-18-28(19-17-27)22-36-31(30(23-37)32(40-36)25(2)38)33(39)34-20-7-21-35(3)29-8-5-4-6-9-29/h4-6,8-9,16-19,24-26,30-32,37-38H,7,10-13,20-23H2,1-3H3,(H,34,39)/t24?,25-,26?,30-,31-,32-/m1/s1.

What are the key properties of (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?

(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 547.74 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 143170862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).