N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide

C21H24N2O5 — CID 40777977

IUPACN-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H24N2O5/c1-13-7-9-14(10-8-13)21(27)22-12-17-20(26)19(25)16(28-17)11-18(24)23-15-5-3-2-4-6-15/h2-10,16-17,19-20,25-26H,11-12H2,1H3,(H,22,27)(H,23,24)/t16-,17+,19-,20+/m0/s1
InChIKeyMWQWNRFQVVBBCD-KVPLUYHFSA-N
MW384.43 g/mol
LogP1.24
Rot. Bonds6

About N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide

N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide (PubChem CID 40777977) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
PubChem CID40777977
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H24N2O5/c1-13-7-9-14(10-8-13)21(27)22-12-17-20(26)19(25)16(28-17)11-18(24)23-15-5-3-2-4-6-15/h2-10,16-17,19-20,25-26H,11-12H2,1H3,(H,22,27)(H,23,24)/t16-,17+,19-,20+/m0/s1
InChIKeyMWQWNRFQVVBBCD-KVPLUYHFSA-N
XLogP1.24
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide with MolForge

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Related Compounds

N-(4-{[(4-Methylphenyl)methyl]carbamoyl}phenyl)oxolane-2-carboxamide
CID 4198329
2-[(4-methylbenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2978002
4-methyl-N-(4-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)benzamide
CID 2969540
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-3-yl]methyl]benzamide
CID 118652220
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide
CID 118652242
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 25390172
N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
CID 25390190
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 25390214
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 28961346
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961851
3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961852
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 28961907

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide (CID 40777977) is N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide?
The InChIKey is MWQWNRFQVVBBCD-KVPLUYHFSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13-7-9-14(10-8-13)21(27)22-12-17-20(26)19(25)16(28-17)11-18(24)23-15-5-3-2-4-6-15/h2-10,16-17,19-20,25-26H,11-12H2,1H3,(H,22,27)(H,23,24)/t16-,17+,19-,20+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide?
N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide has a molecular weight of 384.43 g/mol, XLogP of 1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 40777977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).