(2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C33H38N6O4 — CID 69470123

About (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 69470123) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 69470123
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
• SMILES: CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)[C@@H]6CCCN6C(=O)O)cc5)CC4)cccc3[nH]2)cc1
• InChI: InChI=1S/C33H38N6O4/c1-2-23-8-10-24(11-9-23)31-35-27-5-3-6-28(30(27)36-31)38-19-17-37(18-20-38)21-22-43-26-14-12-25(13-15-26)34-32(40)29-7-4-16-39(29)33(41)42/h3,5-6,8-15,29H,2,4,7,16-22H2,1H3,(H,34,40)(H,35,36)(H,41,42)/t29-/m0/s1
• InChIKey: SYMVCIBFCOAYQD-LJAQVGFWSA-N
• XLogP: 5.07
• TPSA: 114.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 69470123) is (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)[C@@H]6CCCN6C(=O)O)cc5)CC4)cccc3[nH]2)cc1.

What is the InChIKey of (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The InChIKey is SYMVCIBFCOAYQD-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-2-23-8-10-24(11-9-23)31-35-27-5-3-6-28(30(27)36-31)38-19-17-37(18-20-38)21-22-43-26-14-12-25(13-15-26)34-32(40)29-7-4-16-39(29)33(41)42/h3,5-6,8-15,29H,2,4,7,16-22H2,1H3,(H,34,40)(H,35,36)(H,41,42)/t29-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

(2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 582.71 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69470123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).