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

C29H39N3O4 — CID 58597743

IUPAC(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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(-c3cccnc3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C29H39N3O4/c1-17-23-12-22(29(23,3)4)13-24(17)31-28(35)27-26(18(2)34)25(16-33)36-32(27)15-19-7-5-8-20(11-19)21-9-6-10-30-14-21/h5-11,14,17-18,22-27,33-34H,12-13,15-16H2,1-4H3,(H,31,35)/t17-,18-,22-,23+,24?,25-,26+,27-/m0/s1
InChIKeyBGBAZYUVVJHZOZ-AMNPXHBTSA-N
MW493.65 g/mol
LogP3.41
Rot. Bonds7

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58597743) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58597743
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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(-c3cccnc3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C29H39N3O4/c1-17-23-12-22(29(23,3)4)13-24(17)31-28(35)27-26(18(2)34)25(16-33)36-32(27)15-19-7-5-8-20(11-19)21-9-6-10-30-14-21/h5-11,14,17-18,22-27,33-34H,12-13,15-16H2,1-4H3,(H,31,35)/t17-,18-,22-,23+,24?,25-,26+,27-/m0/s1
InChIKeyBGBAZYUVVJHZOZ-AMNPXHBTSA-N
XLogP3.41
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58597743) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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(-c3cccnc3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is BGBAZYUVVJHZOZ-AMNPXHBTSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-17-23-12-22(29(23,3)4)13-24(17)31-28(35)27-26(18(2)34)25(16-33)36-32(27)15-19-7-5-8-20(11-19)21-9-6-10-30-14-21/h5-11,14,17-18,22-27,33-34H,12-13,15-16H2,1-4H3,(H,31,35)/t17-,18-,22-,23+,24?,25-,26+,27-/m0/s1.
What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-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-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.41, 7 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-pyridin-3-ylphenyl)methyl]-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58597743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).