(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C31H39N3O4 — CID 11620555

IUPAC(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#Cc3ccccn3)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@H]1C)C2(C)C
InChIInChI=1S/C31H39N3O4/c1-19-25-15-23(31(25,3)4)16-26(19)33-30(37)29-28(20(2)36)27(18-35)38-34(29)17-22-9-7-8-21(14-22)11-12-24-10-5-6-13-32-24/h5-10,13-14,19-20,23,25-29,35-36H,15-18H2,1-4H3,(H,33,37)/t19-,20+,23?,25?,26+,27+,28-,29+/m1/s1
InChIKeyWWWPSLGJQYNANH-GFDOZPBBSA-N
MW517.67 g/mol
LogP3.14
Rot. Bonds6

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 11620555) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID11620555
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#Cc3ccccn3)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@H]1C)C2(C)C
InChIInChI=1S/C31H39N3O4/c1-19-25-15-23(31(25,3)4)16-26(19)33-30(37)29-28(20(2)36)27(18-35)38-34(29)17-22-9-7-8-21(14-22)11-12-24-10-5-6-13-32-24/h5-10,13-14,19-20,23,25-29,35-36H,15-18H2,1-4H3,(H,33,37)/t19-,20+,23?,25?,26+,27+,28-,29+/m1/s1
InChIKeyWWWPSLGJQYNANH-GFDOZPBBSA-N
XLogP3.14
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 11620555) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#Cc3ccccn3)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is WWWPSLGJQYNANH-GFDOZPBBSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-19-25-15-23(31(25,3)4)16-26(19)33-30(37)29-28(20(2)36)27(18-35)38-34(29)17-22-9-7-8-21(14-22)11-12-24-10-5-6-13-32-24/h5-10,13-14,19-20,23,25-29,35-36H,15-18H2,1-4H3,(H,33,37)/t19-,20+,23?,25?,26+,27+,28-,29+/m1/s1.
What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11620555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).