(2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C22H26N4O3 — CID 11406756

IUPAC(2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C22H26N4O3/c23-15-16-7-5-13-25(16)22(29)19-10-6-14-26(19)21(28)18-9-2-1-8-17(18)20(27)24-11-3-4-12-24/h1-2,8-9,16,19H,3-7,10-14H2/t16-,19-/m0/s1
InChIKeyJKOIFKDBJFPDFH-LPHOPBHVSA-N
MW394.48 g/mol
LogP2.04
Rot. Bonds3

About (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11406756) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11406756
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C22H26N4O3/c23-15-16-7-5-13-25(16)22(29)19-10-6-14-26(19)21(28)18-9-2-1-8-17(18)20(27)24-11-3-4-12-24/h1-2,8-9,16,19H,3-7,10-14H2/t16-,19-/m0/s1
InChIKeyJKOIFKDBJFPDFH-LPHOPBHVSA-N
XLogP2.04
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 106892896
(2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 67757838
1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 82179126
2-(2-carbamoylpyrrolidine-1-carbonyl)benzoic acid
CID 43396532
[(2S)-1-(2-methylbenzoyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285877
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
CID 79016668
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 55850354
5-(2-cyanopyrrolidine-1-carbonyl)-N-phenylpyrrolidine-2-carboxamide
CID 73033242
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11406756) is (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1C(=O)N1CCCC1.
What is the InChIKey of (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is JKOIFKDBJFPDFH-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H26N4O3/c23-15-16-7-5-13-25(16)22(29)19-10-6-14-26(19)21(28)18-9-2-1-8-17(18)20(27)24-11-3-4-12-24/h1-2,8-9,16,19H,3-7,10-14H2/t16-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 394.48 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11406756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).