3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride

C43H51ClF4N8O5 — CID 122528573

About 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride

3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride (PubChem CID 122528573) has the molecular formula C43H51ClF4N8O5 and a molecular weight of 871.38 g/mol. Its IUPAC name is 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride
• PubChem CID: 122528573
• Molecular Formula: C43H51ClF4N8O5
• Molecular Weight: 871.38 g/mol
• Exact Mass: 870.36
• IUPAC Name: 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride
• SMILES: Cc1cc(C(=O)NCC2CCN(C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)cc1.Cl
• InChI: InChI=1S/C43H50F4N8O5.ClH/c1-25-21-32(37(56)49-24-28-17-19-55(2)20-18-28)13-16-34(25)29-7-3-26(4-8-29)22-35(51-38(57)31-9-5-27(23-48)6-10-31)39(58)50-33-14-11-30(12-15-33)36-52-40(54-53-36)42(44,45)43(46,47)41(59)60;/h3-4,7-8,11-16,21,27-28,31,35H,5-6,9-10,17-20,22-24,48H2,1-2H3,(H,49,56)(H,50,58)(H,51,57)(H,59,60)(H,52,53,54);1H/t27?,31?,35-;/m0./s1
• InChIKey: WBQMZGFOXWCHKC-MRIXYRENSA-N
• XLogP: 6.18
• TPSA: 195.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.38
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride?

The IUPAC name of 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride (CID 122528573) is 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride.

What is the SMILES notation for 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride?

The canonical SMILES for 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride is Cc1cc(C(=O)NCC2CCN(C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)cc1.Cl.

What is the InChIKey of 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride?

The InChIKey is WBQMZGFOXWCHKC-MRIXYRENSA-N. The full InChI is InChI=1S/C43H50F4N8O5.ClH/c1-25-21-32(37(56)49-24-28-17-19-55(2)20-18-28)13-16-34(25)29-7-3-26(4-8-29)22-35(51-38(57)31-9-5-27(23-48)6-10-31)39(58)50-33-14-11-30(12-15-33)36-52-40(54-53-36)42(44,45)43(46,47)41(59)60;/h3-4,7-8,11-16,21,27-28,31,35H,5-6,9-10,17-20,22-24,48H2,1-2H3,(H,49,56)(H,50,58)(H,51,57)(H,59,60)(H,52,53,54);1H/t27?,31?,35-;/m0./s1.

What are the key properties of 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride?

3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride has a molecular weight of 871.38 g/mol, XLogP of 6.18, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride is sourced from PubChem (CID 122528573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).