(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

C31H35N3O6 — CID 71107551

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107551) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107551
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1Cc1ccccc1CO)c1cccnc1
• InChI: InChI=1S/C31H35N3O6/c1-2-3-13-34(24-9-6-12-32-16-24)29(36)18-33-17-25(22-10-11-27-28(15-22)40-20-39-27)30(31(37)38)26(33)14-21-7-4-5-8-23(21)19-35/h4-12,15-16,25-26,30,35H,2-3,13-14,17-20H2,1H3,(H,37,38)/t25-,26+,30-/m1/s1
• InChIKey: SYUKXRYPJMILPO-DIIXFEDBSA-N
• XLogP: 3.85
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 71107551) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1Cc1ccccc1CO)c1cccnc1.

What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SYUKXRYPJMILPO-DIIXFEDBSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-2-3-13-34(24-9-6-12-32-16-24)29(36)18-33-17-25(22-10-11-27-28(15-22)40-20-39-27)30(31(37)38)26(33)14-21-7-4-5-8-23(21)19-35/h4-12,15-16,25-26,30,35H,2-3,13-14,17-20H2,1H3,(H,37,38)/t25-,26+,30-/m1/s1.

What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 545.64 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 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-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).