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

C30H46N2O7 — CID 71107640

About (2S,3R,4S)-1-[2-(dibutylamino)-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-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107640) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-(dibutylamino)-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-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107640
• Molecular Formula: C30H46N2O7
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.33
• IUPAC Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1
• InChI: InChI=1S/C30H46N2O7/c1-3-5-12-31(13-6-4-2)27(34)18-32-17-24(21-15-22(19-33)29-26(16-21)38-20-39-29)28(30(35)36)25(32)11-10-23-9-7-8-14-37-23/h15-16,23-25,28,33H,3-14,17-20H2,1-2H3,(H,35,36)/t23?,24-,25+,28-/m1/s1
• InChIKey: SSVRJQMCNKTLEB-UYZKLLHOSA-N
• XLogP: 4.15
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-(dibutylamino)-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-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 71107640) is (2S,3R,4S)-1-[2-(dibutylamino)-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-(dibutylamino)-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-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)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-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SSVRJQMCNKTLEB-UYZKLLHOSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-3-5-12-31(13-6-4-2)27(34)18-32-17-24(21-15-22(19-33)29-26(16-21)38-20-39-29)28(30(35)36)25(32)11-10-23-9-7-8-14-37-23/h15-16,23-25,28,33H,3-14,17-20H2,1-2H3,(H,35,36)/t23?,24-,25+,28-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-(dibutylamino)-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-(dibutylamino)-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 546.71 g/mol, XLogP of 4.15, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-(dibutylamino)-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 71107640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).