(2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid

C28H40N4O6 — CID 54286942

About (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 54286942) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54286942
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCn1cccn1
• InChI: InChI=1S/C28H40N4O6/c1-4-6-11-30(12-7-5-2)25(33)18-31-17-21(20-15-23(36-3)27-24(16-20)37-19-38-27)26(28(34)35)22(31)9-14-32-13-8-10-29-32/h8,10,13,15-16,21-22,26H,4-7,9,11-12,14,17-19H2,1-3H3,(H,34,35)/t21-,22+,26?/m1/s1
• InChIKey: RUUCLJONBUASRD-SGNGHUOJSA-N
• XLogP: 3.61
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 54286942) is (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCn1cccn1.

What is the InChIKey of (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is RUUCLJONBUASRD-SGNGHUOJSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-4-6-11-30(12-7-5-2)25(33)18-31-17-21(20-15-23(36-3)27-24(16-20)37-19-38-27)26(28(34)35)22(31)9-14-32-13-8-10-29-32/h8,10,13,15-16,21-22,26H,4-7,9,11-12,14,17-19H2,1-3H3,(H,34,35)/t21-,22+,26?/m1/s1.

What are the key properties of (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 528.65 g/mol, XLogP of 3.61, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54286942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).