3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

C29H34Cl2N2O5 — CID 72548180

About 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 72548180) has the molecular formula C29H34Cl2N2O5 and a molecular weight of 561.51 g/mol. Its IUPAC name is 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
• PubChem CID: 72548180
• Molecular Formula: C29H34Cl2N2O5
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.18
• IUPAC Name: 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
• SMILES: Cc1cc(CN(CC2CCCC2)C(CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C29H34Cl2N2O5/c1-19-14-21(6-9-26(19)38-13-12-33-27(34)10-11-28(33)35)18-32(17-20-4-2-3-5-20)25(16-29(36)37)22-7-8-23(30)24(31)15-22/h6-9,14-15,20,25H,2-5,10-13,16-18H2,1H3,(H,36,37)
• InChIKey: ZBBGEASLVSVRMD-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?

The IUPAC name of 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 72548180) is 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

What is the SMILES notation for 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?

The canonical SMILES for 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is Cc1cc(CN(CC2CCCC2)C(CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?

The InChIKey is ZBBGEASLVSVRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O5/c1-19-14-21(6-9-26(19)38-13-12-33-27(34)10-11-28(33)35)18-32(17-20-4-2-3-5-20)25(16-29(36)37)22-7-8-23(30)24(31)15-22/h6-9,14-15,20,25H,2-5,10-13,16-18H2,1H3,(H,36,37).

What are the key properties of 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?

3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 561.51 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 72548180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).