(3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

C21H27N3O4 — CID 120979025

IUPAC(3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCn1c(=O)n(CCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c2ccccc21
InChIInChI=1S/C21H27N3O4/c1-2-10-23-17-5-3-4-6-18(17)24(21(23)28)11-9-19(25)22-12-15(14-7-8-14)16(13-22)20(26)27/h3-6,14-16H,2,7-13H2,1H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyRKIHTPPKEWNYSS-CVEARBPZSA-N
MW385.46 g/mol
LogP2.17
Rot. Bonds7

About (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979025) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120979025
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCn1c(=O)n(CCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c2ccccc21
InChIInChI=1S/C21H27N3O4/c1-2-10-23-17-5-3-4-6-18(17)24(21(23)28)11-9-19(25)22-12-15(14-7-8-14)16(13-22)20(26)27/h3-6,14-16H,2,7-13H2,1H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyRKIHTPPKEWNYSS-CVEARBPZSA-N
XLogP2.17
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one
CID 119410437
1-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one
CID 119560953
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
4-hydroxy-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119251628
1-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one;hydrochloride
CID 119543880
(3R,4R)-4-cyclopropyl-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979125
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 122115197
(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 72857568
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 120979025) is (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is CCCn1c(=O)n(CCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c2ccccc21.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RKIHTPPKEWNYSS-CVEARBPZSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-10-23-17-5-3-4-6-18(17)24(21(23)28)11-9-19(25)22-12-15(14-7-8-14)16(13-22)20(26)27/h3-6,14-16H,2,7-13H2,1H3,(H,26,27)/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).