(3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid

C19H25N3O3 — CID 23652895

IUPAC(3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid
SMILESCCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C19H25N3O3/c1-2-3-7-13(12-17(23)24)19(25)22-11-6-10-16(22)18-20-14-8-4-5-9-15(14)21-18/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,20,21)(H,23,24)/t13-,16+/m1/s1
InChIKeyYZNULDWRNNKMJD-CJNGLKHVSA-N
MW343.43 g/mol
LogP3.51
Rot. Bonds7

About (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid

(3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid (PubChem CID 23652895) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid
PubChem CID23652895
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid
SMILESCCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C19H25N3O3/c1-2-3-7-13(12-17(23)24)19(25)22-11-6-10-16(22)18-20-14-8-4-5-9-15(14)21-18/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,20,21)(H,23,24)/t13-,16+/m1/s1
InChIKeyYZNULDWRNNKMJD-CJNGLKHVSA-N
XLogP3.51
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(7-{[4-(1H-Benzoimidazol-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 10181237
4-(1H-benzimidazol-2-yl)-1-phenylpyrrolidin-2-one
CID 2919881
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 11553393
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]cyclopentanecarboxamide
CID 2467109
2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetic acid
CID 10271773
N-((R)-2-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine-1-carbonyl)hexyl)-N-hydroxyformamide
CID 16220165
N-((R)-2-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine-1-carbonyl)pentyl)-N-hydroxyformamide
CID 44570530
N-((R)-2-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine-1-carbonyl)heptyl)-N-hydroxyformamide
CID 44570531
3-[3-[4-(1H-benzimidazol-2-ylamino)butyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 132055216
3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
CID 44517642
[4-(1H-Benzoimidazol-2-yl)-piperidin-1-yl]-cyclohexyl-methanone
CID 650482
N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid?
The IUPAC name of (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid (CID 23652895) is (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid.
What is the SMILES notation for (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid?
The canonical SMILES for (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid is CCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid?
The InChIKey is YZNULDWRNNKMJD-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-3-7-13(12-17(23)24)19(25)22-11-6-10-16(22)18-20-14-8-4-5-9-15(14)21-18/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,20,21)(H,23,24)/t13-,16+/m1/s1.
What are the key properties of (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid?
(3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid has a molecular weight of 343.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]heptanoic acid is sourced from PubChem (CID 23652895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).