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

C30H41N3O8 — CID 71107570

About (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-[2-(hydroxymethyl)phenoxy]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-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107570) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 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-[2-[2-(hydroxymethyl)phenoxy]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-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107570
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-[2-(hydroxymethyl)phenoxy]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]1CCOc1ccccc1CO
• InChI: InChI=1S/C30H41N3O8/c1-2-3-10-32(11-9-31)27(36)16-33-15-23(21-13-22(18-35)29-26(14-21)40-19-41-29)28(30(37)38)24(33)8-12-39-25-7-5-4-6-20(25)17-34/h4-7,13-14,23-24,28,34-35H,2-3,8-12,15-19,31H2,1H3,(H,37,38)/t23-,24+,28-/m1/s1
• InChIKey: PNEFARRRTNCYHS-FMGHJNRGSA-N
• XLogP: 1.92
• TPSA: 155.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[2-(hydroxymethyl)phenoxy]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-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid (CID 71107570) is (2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-[2-(hydroxymethyl)phenoxy]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-[2-(hydroxymethyl)phenoxy]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-[2-(hydroxymethyl)phenoxy]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]1CCOc1ccccc1CO.

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-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is PNEFARRRTNCYHS-FMGHJNRGSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-2-3-10-32(11-9-31)27(36)16-33-15-23(21-13-22(18-35)29-26(14-21)40-19-41-29)28(30(37)38)24(33)8-12-39-25-7-5-4-6-20(25)17-34/h4-7,13-14,23-24,28,34-35H,2-3,8-12,15-19,31H2,1H3,(H,37,38)/t23-,24+,28-/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-[2-(hydroxymethyl)phenoxy]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-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 571.67 g/mol, XLogP of 1.92, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).