4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide

C22H24ClN5O3 — CID 163515913

IUPAC4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
SMILESN#CC(CC1CCNC1=O)NC(=O)C(CC(=O)c1nc2c(Cl)cccc2[nH]1)CC1CC1
InChIInChI=1S/C22H24ClN5O3/c23-16-2-1-3-17-19(16)28-20(27-17)18(29)10-14(8-12-4-5-12)22(31)26-15(11-24)9-13-6-7-25-21(13)30/h1-3,12-15H,4-10H2,(H,25,30)(H,26,31)(H,27,28)
InChIKeyDGRYRJHNHFEGQK-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.74
Rot. Bonds9

About 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide

4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide (PubChem CID 163515913) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
PubChem CID163515913
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
SMILESN#CC(CC1CCNC1=O)NC(=O)C(CC(=O)c1nc2c(Cl)cccc2[nH]1)CC1CC1
InChIInChI=1S/C22H24ClN5O3/c23-16-2-1-3-17-19(16)28-20(27-17)18(29)10-14(8-12-4-5-12)22(31)26-15(11-24)9-13-6-7-25-21(13)30/h1-3,12-15H,4-10H2,(H,25,30)(H,26,31)(H,27,28)
InChIKeyDGRYRJHNHFEGQK-UHFFFAOYSA-N
XLogP2.74
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-benzimidazol-2-yl)-4-oxobutanamide
CID 163614844
(2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
CID 163653006
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethoxy)-1H-indol-2-yl]butanamide
CID 163616996
(2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide
CID 167626525
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
CID 164544191
4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
CID 166745026
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[2-(6,7-dichloro-1H-indol-2-yl)-2-oxoethyl]-4,4-dimethylpentanamide
CID 163616314
(2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
CID 163485989
(2R)-2-[2-(6-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethylpentanamide
CID 163870441
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158424338
methyl (2S)-2-[[(2S)-2-[(4-chloro-1H-benzimidazole-2-carbonyl)-methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 166893573
N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-methoxy-3H-imidazo[4,5-c]pyridine-2-carboxamide
CID 166494741

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The IUPAC name of 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide (CID 163515913) is 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The canonical SMILES for 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide is N#CC(CC1CCNC1=O)NC(=O)C(CC(=O)c1nc2c(Cl)cccc2[nH]1)CC1CC1.
What is the InChIKey of 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The InChIKey is DGRYRJHNHFEGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c23-16-2-1-3-17-19(16)28-20(27-17)18(29)10-14(8-12-4-5-12)22(31)26-15(11-24)9-13-6-7-25-21(13)30/h1-3,12-15H,4-10H2,(H,25,30)(H,26,31)(H,27,28).
What are the key properties of 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide has a molecular weight of 441.92 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1H-benzimidazol-2-yl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide is sourced from PubChem (CID 163515913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).