2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C29H31Cl2N3O5 — CID 67999599

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999599) has the molecular formula C29H31Cl2N3O5 and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999599
• Molecular Formula: C29H31Cl2N3O5
• Molecular Weight: 572.49 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CN1CC(=O)N(CC(C2CC2)N2C(=O)C(C)(CC(=O)O)CC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C29H31Cl2N3O5/c1-29(14-25(36)37)13-22(19-4-3-5-21(31)12-19)26(18-8-10-20(30)11-9-18)34(27(29)38)23(17-6-7-17)15-33-24(35)16-32(2)28(33)39/h3-5,8-12,17,22-23,26H,6-7,13-16H2,1-2H3,(H,36,37)
• InChIKey: UCUIHAPUAXBPSV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999599) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CN1CC(=O)N(CC(C2CC2)N2C(=O)C(C)(CC(=O)O)CC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)C1=O.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is UCUIHAPUAXBPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O5/c1-29(14-25(36)37)13-22(19-4-3-5-21(31)12-19)26(18-8-10-20(30)11-9-18)34(27(29)38)23(17-6-7-17)15-33-24(35)16-32(2)28(33)39/h3-5,8-12,17,22-23,26H,6-7,13-16H2,1-2H3,(H,36,37).

What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 572.49 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).