3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid

C28H33ClN2O6 — CID 72549597

About 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid

3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid (PubChem CID 72549597) has the molecular formula C28H33ClN2O6 and a molecular weight of 529.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid
• PubChem CID: 72549597
• Molecular Formula: C28H33ClN2O6
• Molecular Weight: 529.03 g/mol
• Exact Mass: 528.20
• IUPAC Name: 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid
• SMILES: COc1cc(CN(CC2CC2)C(c2ccc(Cl)cc2)C(C)C(=O)O)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C28H33ClN2O6/c1-18(28(34)35)27(21-6-8-22(29)9-7-21)30(16-19-3-4-19)17-20-5-10-23(24(15-20)36-2)37-14-13-31-25(32)11-12-26(31)33/h5-10,15,18-19,27H,3-4,11-14,16-17H2,1-2H3,(H,34,35)
• InChIKey: QGJVRBDGROHSJV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.03
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid?

The IUPAC name of 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid (CID 72549597) is 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid?

The canonical SMILES for 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid is COc1cc(CN(CC2CC2)C(c2ccc(Cl)cc2)C(C)C(=O)O)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid?

The InChIKey is QGJVRBDGROHSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O6/c1-18(28(34)35)27(21-6-8-22(29)9-7-21)30(16-19-3-4-19)17-20-5-10-23(24(15-20)36-2)37-14-13-31-25(32)11-12-26(31)33/h5-10,15,18-19,27H,3-4,11-14,16-17H2,1-2H3,(H,34,35).

What are the key properties of 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid?

3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid has a molecular weight of 529.03 g/mol, XLogP of 4.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 72549597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).