3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid

C49H60F4N8O7 — CID 122528190

About 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid

3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid (PubChem CID 122528190) has the molecular formula C49H60F4N8O7 and a molecular weight of 949.06 g/mol. Its IUPAC name is 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
• PubChem CID: 122528190
• Molecular Formula: C49H60F4N8O7
• Molecular Weight: 949.06 g/mol
• Exact Mass: 948.45
• IUPAC Name: 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
• SMILES: Cc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)cc1
• InChI: InChI=1S/C49H60F4N8O7/c1-28-25-34(42(63)55-36-20-22-37(23-21-36)61(5)6)17-24-38(28)31-11-7-29(8-12-31)26-39(57-41(62)33-13-9-30(10-14-33)27-54-46(67)68-47(2,3)4)43(64)56-35-18-15-32(16-19-35)40-58-44(60-59-40)48(50,51)49(52,53)45(65)66/h7-8,11-12,15-19,24-25,30,33,36-37,39H,9-10,13-14,20-23,26-27H2,1-6H3,(H,54,67)(H,55,63)(H,56,64)(H,57,62)(H,65,66)(H,58,59,60)/t30?,33?,36?,37?,39-/m0/s1
• InChIKey: UEGFVLPVHRHRON-PJUMTENGSA-N
• XLogP: 7.86
• TPSA: 207.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.06
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid?

The IUPAC name of 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid (CID 122528190) is 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid.

What is the SMILES notation for 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid?

The canonical SMILES for 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid is Cc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)cc1.

What is the InChIKey of 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid?

The InChIKey is UEGFVLPVHRHRON-PJUMTENGSA-N. The full InChI is InChI=1S/C49H60F4N8O7/c1-28-25-34(42(63)55-36-20-22-37(23-21-36)61(5)6)17-24-38(28)31-11-7-29(8-12-31)26-39(57-41(62)33-13-9-30(10-14-33)27-54-46(67)68-47(2,3)4)43(64)56-35-18-15-32(16-19-35)40-58-44(60-59-40)48(50,51)49(52,53)45(65)66/h7-8,11-12,15-19,24-25,30,33,36-37,39H,9-10,13-14,20-23,26-27H2,1-6H3,(H,54,67)(H,55,63)(H,56,64)(H,57,62)(H,65,66)(H,58,59,60)/t30?,33?,36?,37?,39-/m0/s1.

What are the key properties of 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid?

3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid has a molecular weight of 949.06 g/mol, XLogP of 7.86, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid is sourced from PubChem (CID 122528190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).