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

C32H42N4O7 — CID 71107674

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

(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 71107674) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107674
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(C)(C)C1=O)c1cccnc1
• InChI: InChI=1S/C32H42N4O7/c1-4-5-11-36(23-7-6-10-33-16-23)27(38)18-35-17-24(21-14-22(19-37)29-26(15-21)42-20-43-29)28(30(39)40)25(35)8-12-34-13-9-32(2,3)31(34)41/h6-7,10,14-16,24-25,28,37H,4-5,8-9,11-13,17-20H2,1-3H3,(H,39,40)/t24-,25+,28-/m1/s1
• InChIKey: YRHLIYHNJREPOA-CERRFVOPSA-N
• XLogP: 3.25
• TPSA: 132.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	3.25
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]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (CID 71107674) is (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(C)(C)C1=O)c1cccnc1.

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

The InChIKey is YRHLIYHNJREPOA-CERRFVOPSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-4-5-11-36(23-7-6-10-33-16-23)27(38)18-35-17-24(21-14-22(19-37)29-26(15-21)42-20-43-29)28(30(39)40)25(35)8-12-34-13-9-32(2,3)31(34)41/h6-7,10,14-16,24-25,28,37H,4-5,8-9,11-13,17-20H2,1-3H3,(H,39,40)/t24-,25+,28-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 594.71 g/mol, XLogP of 3.25, 12 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]-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).