4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid

C14H13N5O3 — CID 99945716

IUPAC4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESC[C@@H](NC(=O)c1nc[nH]c1C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H13N5O3/c1-7(12-18-8-4-2-3-5-9(8)19-12)17-13(20)10-11(14(21)22)16-6-15-10/h2-7H,1H3,(H,15,16)(H,17,20)(H,18,19)(H,21,22)/t7-/m1/s1
InChIKeyMDVINIUXMOAXIP-SSDOTTSWSA-N
MW299.29 g/mol
LogP1.48
Rot. Bonds4

About 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid

4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 99945716) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID99945716
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESC[C@@H](NC(=O)c1nc[nH]c1C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H13N5O3/c1-7(12-18-8-4-2-3-5-9(8)19-12)17-13(20)10-11(14(21)22)16-6-15-10/h2-7H,1H3,(H,15,16)(H,17,20)(H,18,19)(H,21,22)/t7-/m1/s1
InChIKeyMDVINIUXMOAXIP-SSDOTTSWSA-N
XLogP1.48
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[1-(1H-benzimidazol-2-yl)ethyl]-6-oxo-1H-pyrazine-3-carboxamide
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N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
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N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
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1-[1-(1H-benzimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 23548549
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chlorobenzamide
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N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751239
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 60674523
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]pyridine-3-carboxamide
CID 30157421
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 2156760
propan-2-yl N-[1-(1H-benzimidazol-2-yl)ethyl]carbamate
CID 62668799

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid (CID 99945716) is 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid is C[C@@H](NC(=O)c1nc[nH]c1C(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is MDVINIUXMOAXIP-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-7(12-18-8-4-2-3-5-9(8)19-12)17-13(20)10-11(14(21)22)16-6-15-10/h2-7H,1H3,(H,15,16)(H,17,20)(H,18,19)(H,21,22)/t7-/m1/s1.
What are the key properties of 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 99945716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).