(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile

C18H20N4O2 — CID 97015892

IUPAC(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
SMILESCC(C)CN1C[C@H](C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)CC1=O
InChIInChI=1S/C18H20N4O2/c1-11(2)9-22-10-12(7-16(22)23)17(24)13(8-19)18-20-14-5-3-4-6-15(14)21-18/h3-6,11-13H,7,9-10H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyBCWQZHOXXAAVPM-OLZOCXBDSA-N
MW324.38 g/mol
LogP2.24
Rot. Bonds5

About (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile

(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile (PubChem CID 97015892) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
PubChem CID97015892
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
SMILESCC(C)CN1C[C@H](C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)CC1=O
InChIInChI=1S/C18H20N4O2/c1-11(2)9-22-10-12(7-16(22)23)17(24)13(8-19)18-20-14-5-3-4-6-15(14)21-18/h3-6,11-13H,7,9-10H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyBCWQZHOXXAAVPM-OLZOCXBDSA-N
XLogP2.24
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597252
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
(4S)-4-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 37023966
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94068245
(4S)-4-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 124876799
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78869227
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9113859
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
CID 98785892
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 96520264
(2S)-5-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
CID 7072115

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile (CID 97015892) is (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile is CC(C)CN1C[C@H](C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)CC1=O.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile?
The InChIKey is BCWQZHOXXAAVPM-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11(2)9-22-10-12(7-16(22)23)17(24)13(8-19)18-20-14-5-3-4-6-15(14)21-18/h3-6,11-13H,7,9-10H2,1-2H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile?
(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile has a molecular weight of 324.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 97015892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).