(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid

C41H49ClF3N7O8 — CID 148654686

About (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid

(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid (PubChem CID 148654686) has the molecular formula C41H49ClF3N7O8 and a molecular weight of 860.33 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid
• PubChem CID: 148654686
• Molecular Formula: C41H49ClF3N7O8
• Molecular Weight: 860.33 g/mol
• Exact Mass: 859.33
• IUPAC Name: (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)CC1CCC(CCC(=O)C(=O)NCC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)O)CC1
• InChI: InChI=1S/C41H49ClF3N7O8/c1-39(2,3)60-32(54)22-25-6-4-24(5-7-25)8-17-31(53)34(56)46-21-18-30(35(57)58)48-33(55)26-9-15-29(16-10-26)47-36-49-37(51-38(50-36)59-23-41(43,44)45)52-40(19-20-40)27-11-13-28(42)14-12-27/h9-16,24-25,30H,4-8,17-23H2,1-3H3,(H,46,56)(H,48,55)(H,57,58)(H2,47,49,50,51,52)/t24?,25?,30-/m0/s1
• InChIKey: NMOXNELGTABWGT-KBSXYSMTSA-N
• XLogP: 6.89
• TPSA: 210.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.33
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid (CID 148654686) is (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid is CC(C)(C)OC(=O)CC1CCC(CCC(=O)C(=O)NCC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid?

The InChIKey is NMOXNELGTABWGT-KBSXYSMTSA-N. The full InChI is InChI=1S/C41H49ClF3N7O8/c1-39(2,3)60-32(54)22-25-6-4-24(5-7-25)8-17-31(53)34(56)46-21-18-30(35(57)58)48-33(55)26-9-15-29(16-10-26)47-36-49-37(51-38(50-36)59-23-41(43,44)45)52-40(19-20-40)27-11-13-28(42)14-12-27/h9-16,24-25,30H,4-8,17-23H2,1-3H3,(H,46,56)(H,48,55)(H,57,58)(H2,47,49,50,51,52)/t24?,25?,30-/m0/s1.

What are the key properties of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid?

(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid has a molecular weight of 860.33 g/mol, XLogP of 6.89, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 148654686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).