(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C21H22N2O4 — CID 131987230

IUPAC(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-22-21(26)16-10-13(20(25)23-14-7-8-14)9-15-18(12-5-3-2-4-6-12)17(11-24)27-19(15)16/h2-6,9-10,14,17-18,24H,7-8,11H2,1H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1
InChIKeyCUGATQNIWLWNPV-MSOLQXFVSA-N
MW366.42 g/mol
LogP1.82
Rot. Bonds5

About (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987230) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987230
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-22-21(26)16-10-13(20(25)23-14-7-8-14)9-15-18(12-5-3-2-4-6-12)17(11-24)27-19(15)16/h2-6,9-10,14,17-18,24H,7-8,11H2,1H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1
InChIKeyCUGATQNIWLWNPV-MSOLQXFVSA-N
XLogP1.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845
(2S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320740
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(2S,3S)-2-(fluoromethyl)-5-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138618746
(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320595
(3S)-2-(hydroxymethyl)-3-(3-methoxyphenyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138654976
(2S,3S)-2-(fluoromethyl)-5-N-[(2R)-2-(3-hydroxypropyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655398
(2S,3S)-2-(fluoromethyl)-5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 161223941
5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138618739
(2R,3S)-5-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379763
methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 158814227
(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379696

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987230) is (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is CUGATQNIWLWNPV-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22-21(26)16-10-13(20(25)23-14-7-8-14)9-15-18(12-5-3-2-4-6-12)17(11-24)27-19(15)16/h2-6,9-10,14,17-18,24H,7-8,11H2,1H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1.
What are the key properties of (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 366.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).