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

C34H41N3O5 — CID 11664193

IUPAC(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CC(C)(O)c3ccccc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C34H41N3O5/c1-25(39)31-30(24-38)42-37(32(31)33(40)35-20-11-21-36(3)29-16-8-5-9-17-29)23-27-13-10-12-26(22-27)18-19-34(2,41)28-14-6-4-7-15-28/h4-10,12-17,22,25,30-32,38-39,41H,11,20-21,23-24H2,1-3H3,(H,35,40)/t25-,30-,31+,32-,34?/m1/s1
InChIKeyWLQJKTUWVTXQMO-YFOFQODISA-N
MW571.72 g/mol
LogP3.06
Rot. Bonds11

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

(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 11664193) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
PubChem CID11664193
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Name(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CC(C)(O)c3ccccc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C34H41N3O5/c1-25(39)31-30(24-38)42-37(32(31)33(40)35-20-11-21-36(3)29-16-8-5-9-17-29)23-27-13-10-12-26(22-27)18-19-34(2,41)28-14-6-4-7-15-28/h4-10,12-17,22,25,30-32,38-39,41H,11,20-21,23-24H2,1-3H3,(H,35,40)/t25-,30-,31+,32-,34?/m1/s1
InChIKeyWLQJKTUWVTXQMO-YFOFQODISA-N
XLogP3.06
TPSA105.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (CID 11664193) is (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CC(C)(O)c3ccccc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is WLQJKTUWVTXQMO-YFOFQODISA-N. The full InChI is InChI=1S/C34H41N3O5/c1-25(39)31-30(24-38)42-37(32(31)33(40)35-20-11-21-36(3)29-16-8-5-9-17-29)23-27-13-10-12-26(22-27)18-19-34(2,41)28-14-6-4-7-15-28/h4-10,12-17,22,25,30-32,38-39,41H,11,20-21,23-24H2,1-3H3,(H,35,40)/t25-,30-,31+,32-,34?/m1/s1.
What are the key properties of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 571.72 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11664193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).