1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C32H42N4O5 — CID 20830265

About 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830265) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830265
• Molecular Formula: C32H42N4O5
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1Cc2ccccc2C1=O
• InChI: InChI=1S/C32H42N4O5/c1-2-3-14-34(15-6-13-33)29(37)21-36-20-26(22-9-10-28-23(18-22)12-17-41-28)30(32(39)40)27(36)11-16-35-19-24-7-4-5-8-25(24)31(35)38/h4-5,7-10,18,26-27,30H,2-3,6,11-17,19-21,33H2,1H3,(H,39,40)
• InChIKey: RDDQIIZBFIPZET-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 116.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830265) is 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1Cc2ccccc2C1=O.

What is the InChIKey of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RDDQIIZBFIPZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-2-3-14-34(15-6-13-33)29(37)21-36-20-26(22-9-10-28-23(18-22)12-17-41-28)30(32(39)40)27(36)11-16-35-19-24-7-4-5-8-25(24)31(35)38/h4-5,7-10,18,26-27,30H,2-3,6,11-17,19-21,33H2,1H3,(H,39,40).

What are the key properties of 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 562.71 g/mol, XLogP of 3.11, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).