N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide

C22H28N4O5 — CID 162808102

IUPACN-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3cccnc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H28N4O5/c1-26(2)16-7-5-15(6-8-16)22(30)25-13-18-21(29)20(28)17(31-18)10-19(27)24-12-14-4-3-9-23-11-14/h3-9,11,17-18,20-21,28-29H,10,12-13H2,1-2H3,(H,24,27)(H,25,30)/t17-,18-,20-,21+/m0/s1
InChIKeyJZMNSTCCTURBAX-JYAXBFRTSA-N
MW428.49 g/mol
LogP0.07
Rot. Bonds8

About N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide

N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide (PubChem CID 162808102) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
PubChem CID162808102
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3cccnc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H28N4O5/c1-26(2)16-7-5-15(6-8-16)22(30)25-13-18-21(29)20(28)17(31-18)10-19(27)24-12-14-4-3-9-23-11-14/h3-9,11,17-18,20-21,28-29H,10,12-13H2,1-2H3,(H,24,27)(H,25,30)/t17-,18-,20-,21+/m0/s1
InChIKeyJZMNSTCCTURBAX-JYAXBFRTSA-N
XLogP0.07
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
CID 162965648
2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 74735286
2-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 163134585
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 162942227
N-[[4-(dimethylamino)phenyl]methyl]-3-pyridin-3-ylpropanamide
CID 27888266
3-[4-(dimethylamino)anilino]-N-(pyridin-3-ylmethyl)propanamide
CID 109023573
N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 40781651
4-tert-butyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 27554699
4-(dimethylamino)-N-[1-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74508787
4-[ethyl(ethylsulfonyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 50945648
6-bromo-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 66463466
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide (CID 162808102) is N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3cccnc3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide?
The InChIKey is JZMNSTCCTURBAX-JYAXBFRTSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-26(2)16-7-5-15(6-8-16)22(30)25-13-18-21(29)20(28)17(31-18)10-19(27)24-12-14-4-3-9-23-11-14/h3-9,11,17-18,20-21,28-29H,10,12-13H2,1-2H3,(H,24,27)(H,25,30)/t17-,18-,20-,21+/m0/s1.
What are the key properties of N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide?
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide has a molecular weight of 428.49 g/mol, XLogP of 0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 162808102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).