N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

C22H33N3O5 — CID 162808479

IUPACN-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H33N3O5/c1-25(14-15-8-4-2-5-9-15)19(26)12-17-20(27)21(28)18(30-17)13-23-22(29)24-16-10-6-3-7-11-16/h2,4-5,8-9,16-18,20-21,27-28H,3,6-7,10-14H2,1H3,(H2,23,24,29)/t17-,18-,20+,21-/m1/s1
InChIKeyTXDMJWUYXLWKJT-RMVXJAJNSA-N
MW419.52 g/mol
LogP1.16
Rot. Bonds7

About N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (PubChem CID 162808479) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
PubChem CID162808479
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC NameN-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H33N3O5/c1-25(14-15-8-4-2-5-9-15)19(26)12-17-20(27)21(28)18(30-17)13-23-22(29)24-16-10-6-3-7-11-16/h2,4-5,8-9,16-18,20-21,27-28H,3,6-7,10-14H2,1H3,(H2,23,24,29)/t17-,18-,20+,21-/m1/s1
InChIKeyTXDMJWUYXLWKJT-RMVXJAJNSA-N
XLogP1.16
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,3S,4S,5R)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 162809360
N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390203
N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162805825
N'-benzyl-N-cyclopentyl-N'-methylpropanediamide
CID 108942140
N'-benzyl-N-cyclododecyl-N'-methyloxamide
CID 108517350
1-cyclohexyl-3-[[(2R,3S,4R,5R)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163038726
N-benzyl-N-methyl-2-(oxan-2-yl)acetamide
CID 110409576
N-cyclopropyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]acetamide
CID 40777917
N-[(4-bromophenyl)methyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
CID 134057080
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
2-[benzyl(methyl)amino]-N-cyclohexylacetamide
CID 54808837
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
CID 146118932

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (CID 162808479) is N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The InChIKey is TXDMJWUYXLWKJT-RMVXJAJNSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-25(14-15-8-4-2-5-9-15)19(26)12-17-20(27)21(28)18(30-17)13-23-22(29)24-16-10-6-3-7-11-16/h2,4-5,8-9,16-18,20-21,27-28H,3,6-7,10-14H2,1H3,(H2,23,24,29)/t17-,18-,20+,21-/m1/s1.
What are the key properties of N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide has a molecular weight of 419.52 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R,3R,4S,5R)-5-[(cyclohexylcarbamoylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is sourced from PubChem (CID 162808479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).