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

C33H47N3O7 — CID 71107169

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

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107169) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107169
• Molecular Formula: C33H47N3O7
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.34
• IUPAC Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1CO
• InChI: InChI=1S/C33H47N3O7/c1-2-3-14-35(15-7-6-13-34)30(39)19-36-18-27(25-16-26(21-38)32-29(17-25)42-22-43-32)31(33(40)41)28(36)12-8-11-23-9-4-5-10-24(23)20-37/h4-5,9-10,16-17,27-28,31,37-38H,2-3,6-8,11-15,18-22,34H2,1H3,(H,40,41)/t27-,28+,31-/m1/s1
• InChIKey: AVQTWVIJHJIVOH-CKIYMEHHSA-N
• XLogP: 3.26
• TPSA: 145.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid (CID 71107169) is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1CO.

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

The InChIKey is AVQTWVIJHJIVOH-CKIYMEHHSA-N. The full InChI is InChI=1S/C33H47N3O7/c1-2-3-14-35(15-7-6-13-34)30(39)19-36-18-27(25-16-26(21-38)32-29(17-25)42-22-43-32)31(33(40)41)28(36)12-8-11-23-9-4-5-10-24(23)20-37/h4-5,9-10,16-17,27-28,31,37-38H,2-3,6-8,11-15,18-22,34H2,1H3,(H,40,41)/t27-,28+,31-/m1/s1.

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

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 597.75 g/mol, XLogP of 3.26, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-[2-(hydroxymethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).