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

C33H35N3O4 — CID 58593302

IUPAC(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1ON(Cc2cccc(C#CCc3ccccc3)c2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO
InChIInChI=1S/C33H35N3O4/c1-23(38)32-29(22-37)31(33(39)34-18-17-27-20-35-30-16-6-5-15-28(27)30)36(40-32)21-26-14-8-13-25(19-26)12-7-11-24-9-3-2-4-10-24/h2-6,8-10,13-16,19-20,23,29,31-32,35,37-38H,11,17-18,21-22H2,1H3,(H,34,39)/t23-,29-,31-,32-/m0/s1
InChIKeyXUZGNPYDQSUXGK-AUCRLNOXSA-N
MW537.66 g/mol
LogP3.59
Rot. Bonds9

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

(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593302) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58593302
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1ON(Cc2cccc(C#CCc3ccccc3)c2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO
InChIInChI=1S/C33H35N3O4/c1-23(38)32-29(22-37)31(33(39)34-18-17-27-20-35-30-16-6-5-15-28(27)30)36(40-32)21-26-14-8-13-25(19-26)12-7-11-24-9-3-2-4-10-24/h2-6,8-10,13-16,19-20,23,29,31-32,35,37-38H,11,17-18,21-22H2,1H3,(H,34,39)/t23-,29-,31-,32-/m0/s1
InChIKeyXUZGNPYDQSUXGK-AUCRLNOXSA-N
XLogP3.59
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide (CID 58593302) is (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1ON(Cc2cccc(C#CCc3ccccc3)c2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO.
What is the InChIKey of (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is XUZGNPYDQSUXGK-AUCRLNOXSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-23(38)32-29(22-37)31(33(39)34-18-17-27-20-35-30-16-6-5-15-28(27)30)36(40-32)21-26-14-8-13-25(19-26)12-7-11-24-9-3-2-4-10-24/h2-6,8-10,13-16,19-20,23,29,31-32,35,37-38H,11,17-18,21-22H2,1H3,(H,34,39)/t23-,29-,31-,32-/m0/s1.
What are the key properties of (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-(3-phenylprop-1-ynyl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).