(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid

C27H38N4O5 — CID 58848041

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 58848041) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848041
• Molecular Formula: C27H38N4O5
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccnc1
• InChI: InChI=1S/C27H38N4O5/c1-3-5-11-30(12-6-4-2)25(32)17-31-16-21(20-7-8-23-24(15-20)36-19-35-23)26(27(33)34)22(31)9-13-29-14-10-28-18-29/h7-8,10,14-15,18,21-22,26H,3-6,9,11-13,16-17,19H2,1-2H3,(H,33,34)/t21-,22+,26-/m1/s1
• InChIKey: VNBFLXGNMUOVAZ-TVZXLZGTSA-N
• XLogP: 3.60
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 58848041) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccnc1.

What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is VNBFLXGNMUOVAZ-TVZXLZGTSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-3-5-11-30(12-6-4-2)25(32)17-31-16-21(20-7-8-23-24(15-20)36-19-35-23)26(27(33)34)22(31)9-13-29-14-10-28-18-29/h7-8,10,14-15,18,21-22,26H,3-6,9,11-13,16-17,19H2,1-2H3,(H,33,34)/t21-,22+,26-/m1/s1.

What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).