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

C31H49N3O7 — CID 71107641

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

(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107641) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107641
• Molecular Formula: C31H49N3O7
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.36
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1
• InChI: InChI=1S/C31H49N3O7/c1-4-5-13-33(14-8-12-32(2)3)28(36)19-34-18-25(22-16-23(20-35)30-27(17-22)40-21-41-30)29(31(37)38)26(34)11-10-24-9-6-7-15-39-24/h16-17,24-26,29,35H,4-15,18-21H2,1-3H3,(H,37,38)/t24?,25-,26+,29-/m1/s1
• InChIKey: NJTQMLHTNUDWTQ-CIIYXKIESA-N
• XLogP: 3.31
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 71107641) is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1.

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

The InChIKey is NJTQMLHTNUDWTQ-CIIYXKIESA-N. The full InChI is InChI=1S/C31H49N3O7/c1-4-5-13-33(14-8-12-32(2)3)28(36)19-34-18-25(22-16-23(20-35)30-27(17-22)40-21-41-30)29(31(37)38)26(34)11-10-24-9-6-7-15-39-24/h16-17,24-26,29,35H,4-15,18-21H2,1-3H3,(H,37,38)/t24?,25-,26+,29-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 575.75 g/mol, XLogP of 3.31, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).