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

C28H42N4O7 — CID 71107562

About (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)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-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107562) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)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-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107562
• Molecular Formula: C28H42N4O7
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.31
• IUPAC Name: (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCN1CCCC1=O
• InChI: InChI=1S/C28H42N4O7/c1-2-3-9-31(12-8-29)25(35)16-32-15-21(19-13-20(17-33)27-23(14-19)38-18-39-27)26(28(36)37)22(32)6-4-10-30-11-5-7-24(30)34/h13-14,21-22,26,33H,2-12,15-18,29H2,1H3,(H,36,37)/t21-,22+,26-/m1/s1
• InChIKey: LLLASHGJNALYNT-TVZXLZGTSA-N
• XLogP: 1.37
• TPSA: 145.87 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	546.67
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)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-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (CID 71107562) is (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)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-[2-aminoethyl(butyl)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-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)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-[2-aminoethyl(butyl)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 LLLASHGJNALYNT-TVZXLZGTSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-2-3-9-31(12-8-29)25(35)16-32-15-21(19-13-20(17-33)27-23(14-19)38-18-39-27)26(28(36)37)22(32)6-4-10-30-11-5-7-24(30)34/h13-14,21-22,26,33H,2-12,15-18,29H2,1H3,(H,36,37)/t21-,22+,26-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)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-[2-aminoethyl(butyl)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 546.67 g/mol, XLogP of 1.37, 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-[2-aminoethyl(butyl)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 71107562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).