1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid

C33H39N3O7 — CID 20830236

About 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid

1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830236) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830236
• Molecular Formula: C33H39N3O7
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.28
• IUPAC Name: 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1COc1ccccc1OC)c1cccc(CN)c1
• InChI: InChI=1S/C33H39N3O7/c1-3-4-14-36(24-9-7-8-22(15-24)17-34)31(37)19-35-18-25(23-12-13-29-30(16-23)43-21-42-29)32(33(38)39)26(35)20-41-28-11-6-5-10-27(28)40-2/h5-13,15-16,25-26,32H,3-4,14,17-21,34H2,1-2H3,(H,38,39)
• InChIKey: OESONSRSDSVHCZ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (CID 20830236) is 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1COc1ccccc1OC)c1cccc(CN)c1.

What is the InChIKey of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is OESONSRSDSVHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-3-4-14-36(24-9-7-8-22(15-24)17-34)31(37)19-35-18-25(23-12-13-29-30(16-23)43-21-42-29)32(33(38)39)26(35)20-41-28-11-6-5-10-27(28)40-2/h5-13,15-16,25-26,32H,3-4,14,17-21,34H2,1-2H3,(H,38,39).

What are the key properties of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).