tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

C46H60F3N9O7 — CID 131750055

About tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 131750055) has the molecular formula C46H60F3N9O7 and a molecular weight of 908.04 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 131750055
• Molecular Formula: C46H60F3N9O7
• Molecular Weight: 908.04 g/mol
• Exact Mass: 907.46
• IUPAC Name: tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)CCCNC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H59N9O5.C2HF3O2/c1-7-53(8-2)25-9-24-45-40(54)35-20-23-37(29(3)26-35)32-14-10-30(11-15-32)27-38(42(56)47-36-21-18-33(19-22-36)39-49-51-52-50-39)48-41(55)34-16-12-31(13-17-34)28-46-43(57)58-44(4,5)6;3-2(4,5)1(6)7/h10-11,14-15,18-23,26,31,34,38H,7-9,12-13,16-17,24-25,27-28H2,1-6H3,(H,45,54)(H,46,57)(H,47,56)(H,48,55)(H,49,50,51,52);(H,6,7)/t31?,34?,38-;/m0./s1
• InChIKey: AIPUFJCIAOXEGP-CHPGXXBRSA-N
• XLogP: 6.93
• TPSA: 220.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.04
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 131750055) is tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is CCN(CC)CCCNC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is AIPUFJCIAOXEGP-CHPGXXBRSA-N. The full InChI is InChI=1S/C44H59N9O5.C2HF3O2/c1-7-53(8-2)25-9-24-45-40(54)35-20-23-37(29(3)26-35)32-14-10-30(11-15-32)27-38(42(56)47-36-21-18-33(19-22-36)39-49-51-52-50-39)48-41(55)34-16-12-31(13-17-34)28-46-43(57)58-44(4,5)6;3-2(4,5)1(6)7/h10-11,14-15,18-23,26,31,34,38H,7-9,12-13,16-17,24-25,27-28H2,1-6H3,(H,45,54)(H,46,57)(H,47,56)(H,48,55)(H,49,50,51,52);(H,6,7)/t31?,34?,38-;/m0./s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 908.04 g/mol, XLogP of 6.93, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131750055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).