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

C29H43N3O8 — CID 71107365

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

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107365) has the molecular formula C29H43N3O8 and a molecular weight of 561.68 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-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107365
• Molecular Formula: C29H43N3O8
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.31
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCN1CCCC1=O
• InChI: InChI=1S/C29H43N3O8/c1-2-3-9-31(12-6-13-33)26(36)17-32-16-22(20-14-21(18-34)28-24(15-20)39-19-40-28)27(29(37)38)23(32)7-4-10-30-11-5-8-25(30)35/h14-15,22-23,27,33-34H,2-13,16-19H2,1H3,(H,37,38)/t22-,23+,27-/m1/s1
• InChIKey: CHXRHCYMWCJUIQ-QSEAXJEQSA-N
• XLogP: 1.79
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	1.79
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-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (CID 71107365) is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCN1CCCC1=O.

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-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid?

The InChIKey is CHXRHCYMWCJUIQ-QSEAXJEQSA-N. The full InChI is InChI=1S/C29H43N3O8/c1-2-3-9-31(12-6-13-33)26(36)17-32-16-22(20-14-21(18-34)28-24(15-20)39-19-40-28)27(29(37)38)23(32)7-4-10-30-11-5-8-25(30)35/h14-15,22-23,27,33-34H,2-13,16-19H2,1H3,(H,37,38)/t22-,23+,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-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 1.79, 15 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-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).