(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C19H23ClN4O4 — CID 140583076

IUPAC(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc2cc(Cl)ccc2n1CC1CCOCC1)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C19H23ClN4O4/c20-13-3-4-15-14(10-13)21-18(24(15)11-12-5-8-28-9-6-12)22-17(25)16-2-1-7-23(16)19(26)27/h3-4,10,12,16H,1-2,5-9,11H2,(H,26,27)(H,21,22,25)/t16-/m0/s1
InChIKeyRODZADSDKCKEPI-INIZCTEOSA-N
MW406.87 g/mol
LogP3.20
Rot. Bonds4

About (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 140583076) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID140583076
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc2cc(Cl)ccc2n1CC1CCOCC1)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C19H23ClN4O4/c20-13-3-4-15-14(10-13)21-18(24(15)11-12-5-8-28-9-6-12)22-17(25)16-2-1-7-23(16)19(26)27/h3-4,10,12,16H,1-2,5-9,11H2,(H,26,27)(H,21,22,25)/t16-/m0/s1
InChIKeyRODZADSDKCKEPI-INIZCTEOSA-N
XLogP3.20
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67773605
(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
CID 88530816
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
(2S)-1-N-propan-2-yl-2-N-(1-propylbenzimidazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 136580553
1-acetyl-N-(5-chloro-2-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 78798756
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
(5R)-N-(5-chloro-1-ethylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 124884339
N-(5-chloro-1-ethylbenzimidazol-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 84594039
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
N-(2,4-dichlorophenyl)-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxamide
CID 126792477
5-chloro-1-ethylbenzimidazole-2-carboxylic acid
CID 130659632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 140583076) is (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1nc2cc(Cl)ccc2n1CC1CCOCC1)[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RODZADSDKCKEPI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c20-13-3-4-15-14(10-13)21-18(24(15)11-12-5-8-28-9-6-12)22-17(25)16-2-1-7-23(16)19(26)27/h3-4,10,12,16H,1-2,5-9,11H2,(H,26,27)(H,21,22,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 406.87 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140583076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).