(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C33H39N3O7 — CID 71199199

About (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71199199) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71199199
• Molecular Formula: C33H39N3O7
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.28
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccc1OC)c1cccnc1
• InChI: InChI=1S/C33H39N3O7/c1-3-4-14-36(25-9-7-13-34-17-25)30(38)19-35-18-26(23-15-24(20-37)32-29(16-23)42-21-43-32)31(33(39)40)27(35)12-11-22-8-5-6-10-28(22)41-2/h5-10,13,15-17,26-27,31,37H,3-4,11-12,14,18-21H2,1-2H3,(H,39,40)/t26-,27+,31-/m1/s1
• InChIKey: VESHNHCCPUTMOI-FMVCKAMOSA-N
• XLogP: 4.25
• TPSA: 121.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 71199199) is (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccc1OC)c1cccnc1.

What is the InChIKey of (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is VESHNHCCPUTMOI-FMVCKAMOSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-3-4-14-36(25-9-7-13-34-17-25)30(38)19-35-18-26(23-15-24(20-37)32-29(16-23)42-21-43-32)31(33(39)40)27(35)12-11-22-8-5-6-10-28(22)41-2/h5-10,13,15-17,26-27,31,37H,3-4,11-12,14,18-21H2,1-2H3,(H,39,40)/t26-,27+,31-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71199199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).