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

C29H39N3O7 — CID 71107720

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

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 71107720) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 71107720
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1
• InChI: InChI=1S/C29H39N3O7/c1-2-3-11-31(12-6-13-33)26(35)17-32-16-23(20-14-21(18-34)28-25(15-20)38-19-39-28)27(29(36)37)24(32)9-8-22-7-4-5-10-30-22/h4-5,7,10,14-15,23-24,27,33-34H,2-3,6,8-9,11-13,16-19H2,1H3,(H,36,37)/t23-,24+,27-/m1/s1
• InChIKey: AZNBCDBQRLGJQS-ONBPZOJHSA-N
• XLogP: 2.42
• TPSA: 132.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 71107720) is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1.

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

The InChIKey is AZNBCDBQRLGJQS-ONBPZOJHSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-2-3-11-31(12-6-13-33)26(35)17-32-16-23(20-14-21(18-34)28-25(15-20)38-19-39-28)27(29(36)37)24(32)9-8-22-7-4-5-10-30-22/h4-5,7,10,14-15,23-24,27,33-34H,2-3,6,8-9,11-13,16-19H2,1H3,(H,36,37)/t23-,24+,27-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 541.65 g/mol, XLogP of 2.42, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).