tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

C41H52F3N9O7 — CID 122554106

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 122554106) has the molecular formula C41H52F3N9O7 and a molecular weight of 839.92 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 122554106
• Molecular Formula: C41H52F3N9O7
• Molecular Weight: 839.92 g/mol
• Exact Mass: 839.39
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCCOc1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H51N9O5.C2HF3O2/c1-39(2,3)53-38(51)42-24-27-9-13-30(14-10-27)37(50)48(32-18-15-29(16-19-32)36-43-45-46-44-36)33(35(40)49)23-26-7-11-28(12-8-26)31-17-20-34(41-25-31)52-22-6-21-47(4)5;3-2(4,5)1(6)7/h7-8,11-12,15-20,25,27,30,33H,6,9-10,13-14,21-24H2,1-5H3,(H2,40,49)(H,42,51)(H,43,44,45,46);(H,6,7)/t27?,30?,33-;/m0./s1
• InChIKey: BBMZFPYUBHJIDI-UTNDLQFISA-N
• XLogP: 5.65
• TPSA: 218.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.92
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 122554106) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is CN(C)CCCOc1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is BBMZFPYUBHJIDI-UTNDLQFISA-N. The full InChI is InChI=1S/C39H51N9O5.C2HF3O2/c1-39(2,3)53-38(51)42-24-27-9-13-30(14-10-27)37(50)48(32-18-15-29(16-19-32)36-43-45-46-44-36)33(35(40)49)23-26-7-11-28(12-8-26)31-17-20-34(41-25-31)52-22-6-21-47(4)5;3-2(4,5)1(6)7/h7-8,11-12,15-20,25,27,30,33H,6,9-10,13-14,21-24H2,1-5H3,(H2,40,49)(H,42,51)(H,43,44,45,46);(H,6,7)/t27?,30?,33-;/m0./s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 839.92 g/mol, XLogP of 5.65, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122554106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).