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

C28H40N4O6 — CID 71107132

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

(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107132) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107132
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C
• InChI: InChI=1S/C28H40N4O6/c1-3-4-11-31(12-9-29)25(34)16-32-15-22(19-13-20(17-33)27-24(14-19)37-18-38-27)26(28(35)36)23(32)8-7-21-6-5-10-30(21)2/h5-6,10,13-14,22-23,26,33H,3-4,7-9,11-12,15-18,29H2,1-2H3,(H,35,36)/t22-,23+,26-/m1/s1
• InChIKey: OCUACNHXWSSKBD-MVERNJQCSA-N
• XLogP: 1.93
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	1.93
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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 71107132) is (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C.

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-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is OCUACNHXWSSKBD-MVERNJQCSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-3-4-11-31(12-9-29)25(34)16-32-15-22(19-13-20(17-33)27-24(14-19)37-18-38-27)26(28(35)36)23(32)8-7-21-6-5-10-30(21)2/h5-6,10,13-14,22-23,26,33H,3-4,7-9,11-12,15-18,29H2,1-2H3,(H,35,36)/t22-,23+,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-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 528.65 g/mol, XLogP of 1.93, 13 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-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).