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

C35H41N3O6 — CID 20830141

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

1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 20830141) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20830141
• Molecular Formula: C35H41N3O6
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.30
• IUPAC Name: 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1cccc2c1OCO2)c1cccc(CN)c1
• InChI: InChI=1S/C35H41N3O6/c1-2-3-15-38(27-8-4-6-23(17-27)19-36)32(39)21-37-20-28(25-11-13-30-26(18-25)14-16-42-30)33(35(40)41)29(37)12-10-24-7-5-9-31-34(24)44-22-43-31/h4-9,11,13,17-18,28-29,33H,2-3,10,12,14-16,19-22,36H2,1H3,(H,40,41)
• InChIKey: QWPWPSMQIWVEOF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (CID 20830141) is 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCc1cccc2c1OCO2)c1cccc(CN)c1.

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

The InChIKey is QWPWPSMQIWVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-2-3-15-38(27-8-4-6-23(17-27)19-36)32(39)21-37-20-28(25-11-13-30-26(18-25)14-16-42-30)33(35(40)41)29(37)12-10-24-7-5-9-31-34(24)44-22-43-31/h4-9,11,13,17-18,28-29,33H,2-3,10,12,14-16,19-22,36H2,1H3,(H,40,41).

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

1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 599.73 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).