N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide

C23H31N3O4 — CID 38026694

IUPACN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)Cc2ccccc2)cc1
InChIInChI=1S/C23H31N3O4/c1-25(2)18-11-9-17(10-12-18)23(29)24-13-19-21(22(28)20(15-27)30-19)26(3)14-16-7-5-4-6-8-16/h4-12,19-22,27-28H,13-15H2,1-3H3,(H,24,29)/t19-,20+,21+,22-/m1/s1
InChIKeyMVTGWAHYXRONMU-CLAROIROSA-N
MW413.52 g/mol
LogP1.10
Rot. Bonds8

About N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide

N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide (PubChem CID 38026694) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
PubChem CID38026694
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)Cc2ccccc2)cc1
InChIInChI=1S/C23H31N3O4/c1-25(2)18-11-9-17(10-12-18)23(29)24-13-19-21(22(28)20(15-27)30-19)26(3)14-16-7-5-4-6-8-16/h4-12,19-22,27-28H,13-15H2,1-3H3,(H,24,29)/t19-,20+,21+,22-/m1/s1
InChIKeyMVTGWAHYXRONMU-CLAROIROSA-N
XLogP1.10
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide (CID 38026694) is N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide?
The InChIKey is MVTGWAHYXRONMU-CLAROIROSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-25(2)18-11-9-17(10-12-18)23(29)24-13-19-21(22(28)20(15-27)30-19)26(3)14-16-7-5-4-6-8-16/h4-12,19-22,27-28H,13-15H2,1-3H3,(H,24,29)/t19-,20+,21+,22-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide?
N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide has a molecular weight of 413.52 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 38026694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).