(2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid

C28H30Cl2F3N3O4 — CID 140689014

About (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid

(2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid (PubChem CID 140689014) has the molecular formula C28H30Cl2F3N3O4 and a molecular weight of 600.47 g/mol. Its IUPAC name is (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid
• PubChem CID: 140689014
• Molecular Formula: C28H30Cl2F3N3O4
• Molecular Weight: 600.47 g/mol
• Exact Mass: 599.16
• IUPAC Name: (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid
• SMILES: C[C@H](C(=O)O)C1CC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)C3C[C@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)C1
• InChI: InChI=1S/C28H30Cl2F3N3O4/c1-13(26(39)40)14-7-16(8-14)36-24(28(31,32)33)17(11-34-36)25(38)35(15-9-18-19(10-15)27(18,2)3)12-22(37)23-20(29)5-4-6-21(23)30/h4-6,11,13-16,18-19H,7-10,12H2,1-3H3,(H,39,40)/t13-,14?,16?,18-,19-/m0/s1
• InChIKey: KZEBKVRBCPARNM-XLLZLZEESA-N
• XLogP: 6.64
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid?

The IUPAC name of (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid (CID 140689014) is (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid?

The canonical SMILES for (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid is C[C@H](C(=O)O)C1CC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)C3C[C@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)C1.

What is the InChIKey of (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid?

The InChIKey is KZEBKVRBCPARNM-XLLZLZEESA-N. The full InChI is InChI=1S/C28H30Cl2F3N3O4/c1-13(26(39)40)14-7-16(8-14)36-24(28(31,32)33)17(11-34-36)25(38)35(15-9-18-19(10-15)27(18,2)3)12-22(37)23-20(29)5-4-6-21(23)30/h4-6,11,13-16,18-19H,7-10,12H2,1-3H3,(H,39,40)/t13-,14?,16?,18-,19-/m0/s1.

What are the key properties of (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid?

(2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid has a molecular weight of 600.47 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid is sourced from PubChem (CID 140689014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).