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

C34H41N3O4 — CID 58593289

IUPAC(3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1ON(Cc2cccc(-c3ccc(C(C)(C)C)cc3)c2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO
InChIInChI=1S/C34H41N3O4/c1-22(39)32-29(21-38)31(33(40)35-17-16-26-19-36-30-11-6-5-10-28(26)30)37(41-32)20-23-8-7-9-25(18-23)24-12-14-27(15-13-24)34(2,3)4/h5-15,18-19,22,29,31-32,36,38-39H,16-17,20-21H2,1-4H3,(H,35,40)/t22-,29-,31-,32-/m0/s1
InChIKeyLKSHWGUFSOAIPG-QRKDRESRSA-N
MW555.72 g/mol
LogP4.97
Rot. Bonds9

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

(3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593289) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58593289
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name(3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1ON(Cc2cccc(-c3ccc(C(C)(C)C)cc3)c2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO
InChIInChI=1S/C34H41N3O4/c1-22(39)32-29(21-38)31(33(40)35-17-16-26-19-36-30-11-6-5-10-28(26)30)37(41-32)20-23-8-7-9-25(18-23)24-12-14-27(15-13-24)34(2,3)4/h5-15,18-19,22,29,31-32,36,38-39H,16-17,20-21H2,1-4H3,(H,35,40)/t22-,29-,31-,32-/m0/s1
InChIKeyLKSHWGUFSOAIPG-QRKDRESRSA-N
XLogP4.97
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-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)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (CID 58593289) is (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-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(-c3ccc(C(C)(C)C)cc3)c2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO.
What is the InChIKey of (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is LKSHWGUFSOAIPG-QRKDRESRSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-22(39)32-29(21-38)31(33(40)35-17-16-26-19-36-30-11-6-5-10-28(26)30)37(41-32)20-23-8-7-9-25(18-23)24-12-14-27(15-13-24)34(2,3)4/h5-15,18-19,22,29,31-32,36,38-39H,16-17,20-21H2,1-4H3,(H,35,40)/t22-,29-,31-,32-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 555.72 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-(4-tert-butylphenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).