2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

C28H31Cl2N3O4 — CID 24896086

About 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (PubChem CID 24896086) has the molecular formula C28H31Cl2N3O4 and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
• PubChem CID: 24896086
• Molecular Formula: C28H31Cl2N3O4
• Molecular Weight: 544.48 g/mol
• Exact Mass: 543.17
• IUPAC Name: 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(N2CCC3(CC2)C(=O)N(CC2CCC2)C(=O)N3CCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C28H31Cl2N3O4/c29-22-8-7-21(24(30)17-22)9-12-33-27(37)32(18-19-3-1-4-19)26(36)28(33)10-13-31(14-11-28)23-6-2-5-20(15-23)16-25(34)35/h2,5-8,15,17,19H,1,3-4,9-14,16,18H2,(H,34,35)
• InChIKey: FMPAJMIKTPEIFX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	5.27
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-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (CID 24896086) is 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is O=C(O)Cc1cccc(N2CCC3(CC2)C(=O)N(CC2CCC2)C(=O)N3CCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

The InChIKey is FMPAJMIKTPEIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4/c29-22-8-7-21(24(30)17-22)9-12-33-27(37)32(18-19-3-1-4-19)26(36)28(33)10-13-31(14-11-28)23-6-2-5-20(15-23)16-25(34)35/h2,5-8,15,17,19H,1,3-4,9-14,16,18H2,(H,34,35).

What are the key properties of 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?

2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid has a molecular weight of 544.48 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is sourced from PubChem (CID 24896086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).