N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide

C20H21BrN2O5 — CID 118652125

IUPACN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Br)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H21BrN2O5/c21-15-9-5-4-8-14(15)19(26)22-10-16-17(24)20(27,12-28-16)11-23-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,27H,10-12H2,(H,22,26)(H,23,25)/t16-,17-,20+/m1/s1
InChIKeyQFMOPTFZDZRSCT-HLIPFELVSA-N
MW449.30 g/mol
LogP1.10
Rot. Bonds6

About N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide

N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide (PubChem CID 118652125) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide
PubChem CID118652125
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC NameN-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Br)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H21BrN2O5/c21-15-9-5-4-8-14(15)19(26)22-10-16-17(24)20(27,12-28-16)11-23-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,27H,10-12H2,(H,22,26)(H,23,25)/t16-,17-,20+/m1/s1
InChIKeyQFMOPTFZDZRSCT-HLIPFELVSA-N
XLogP1.10
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(2R)-2-[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methylamino]-2-phenylethyl]benzamide
CID 16104237
N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-iodobenzamide
CID 118652154
N-[[(2S,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652040
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652138
N-[[(3S,4R,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652227
Benzamide, N-tetrahydrofurfuryl-2-bromo-
CID 532185
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 25390172
3-Bromo-N-{2-[((2R,3R,4S)-3,4-dihydroxy-pyrrolidin-2-ylmethyl)-amino]-2-phenyl-ethyl}-benzamide
CID 44398607
N-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-4-fluorobenzamide
CID 75367088
N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]benzamide
CID 75410011
N-[[(2R,3S,4R)-3-hydroxy-4-(propan-2-ylamino)oxolan-2-yl]methyl]benzamide
CID 75536613

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide?
The IUPAC name of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide (CID 118652125) is N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide.
What is the SMILES notation for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide?
The canonical SMILES for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide is O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Br)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide?
The InChIKey is QFMOPTFZDZRSCT-HLIPFELVSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c21-15-9-5-4-8-14(15)19(26)22-10-16-17(24)20(27,12-28-16)11-23-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,27H,10-12H2,(H,22,26)(H,23,25)/t16-,17-,20+/m1/s1.
What are the key properties of N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide?
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide has a molecular weight of 449.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromobenzamide is sourced from PubChem (CID 118652125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).