4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C22H24N4O3 — CID 122020961

IUPAC4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCc1nc2ccccc2n1CC1CCCN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N4O3/c1-15-24-19-6-2-3-7-20(19)26(15)14-18-5-4-12-25(18)22(29)23-13-16-8-10-17(11-9-16)21(27)28/h2-3,6-11,18H,4-5,12-14H2,1H3,(H,23,29)(H,27,28)
InChIKeyZAXCVYQEHVTNNT-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.42
Rot. Bonds5

About 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020961) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020961
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCc1nc2ccccc2n1CC1CCCN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N4O3/c1-15-24-19-6-2-3-7-20(19)26(15)14-18-5-4-12-25(18)22(29)23-13-16-8-10-17(11-9-16)21(27)28/h2-3,6-11,18H,4-5,12-14H2,1H3,(H,23,29)(H,27,28)
InChIKeyZAXCVYQEHVTNNT-UHFFFAOYSA-N
XLogP3.42
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020961) is 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is Cc1nc2ccccc2n1CC1CCCN1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ZAXCVYQEHVTNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-24-19-6-2-3-7-20(19)26(15)14-18-5-4-12-25(18)22(29)23-13-16-8-10-17(11-9-16)21(27)28/h2-3,6-11,18H,4-5,12-14H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).