1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid

C29H43N5O6 — CID 20830640

About 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid

1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 20830640) has the molecular formula C29H43N5O6 and a molecular weight of 557.69 g/mol. Its IUPAC name is 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20830640
• Molecular Formula: C29H43N5O6
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.32
• IUPAC Name: 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCn1cccn1
• InChI: InChI=1S/C29H43N5O6/c1-5-6-12-32(13-8-11-31(2)3)26(35)19-33-18-22(21-16-24(38-4)28-25(17-21)39-20-40-28)27(29(36)37)23(33)9-15-34-14-7-10-30-34/h7,10,14,16-17,22-23,27H,5-6,8-9,11-13,15,18-20H2,1-4H3,(H,36,37)
• InChIKey: ZLEKEZCJFSLTFT-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 109.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 20830640) is 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-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 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCn1cccn1.

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

The InChIKey is ZLEKEZCJFSLTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O6/c1-5-6-12-32(13-8-11-31(2)3)26(35)19-33-18-22(21-16-24(38-4)28-25(17-21)39-20-40-28)27(29(36)37)23(33)9-15-34-14-7-10-30-34/h7,10,14,16-17,22-23,27H,5-6,8-9,11-13,15,18-20H2,1-4H3,(H,36,37).

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

1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 557.69 g/mol, XLogP of 2.76, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).