1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid

C30H41N3O8 — CID 20830313

About 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830313) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830313
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1COc1ccccc1OC
• InChI: InChI=1S/C30H41N3O8/c1-4-5-12-32(13-8-11-31)27(34)17-33-16-21(20-14-25(38-3)29-26(15-20)40-19-41-29)28(30(35)36)22(33)18-39-24-10-7-6-9-23(24)37-2/h6-7,9-10,14-15,21-22,28H,4-5,8,11-13,16-19,31H2,1-3H3,(H,35,36)
• InChIKey: HXXLJTTYPQHSFB-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• 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	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (CID 20830313) is 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1COc1ccccc1OC.

What is the InChIKey of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is HXXLJTTYPQHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-4-5-12-32(13-8-11-31)27(34)17-33-16-21(20-14-25(38-3)29-26(15-20)40-19-41-29)28(30(35)36)22(33)18-39-24-10-7-6-9-23(24)37-2/h6-7,9-10,14-15,21-22,28H,4-5,8,11-13,16-19,31H2,1-3H3,(H,35,36).

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

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 571.67 g/mol, XLogP of 2.96, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).