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

C40H47F4N9O7 — CID 122554254

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-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-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 122554254) has the molecular formula C40H47F4N9O7 and a molecular weight of 841.86 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-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-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 122554254
• Molecular Formula: C40H47F4N9O7
• Molecular Weight: 841.86 g/mol
• Exact Mass: 841.35
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccnc(N4CCOCC4)c3F)cc2)C(N)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H46FN9O5.C2HF3O2/c1-38(2,3)53-37(51)42-23-25-6-10-28(11-7-25)36(50)48(29-14-12-27(13-15-29)34-43-45-46-44-34)31(33(40)49)22-24-4-8-26(9-5-24)30-16-17-41-35(32(30)39)47-18-20-52-21-19-47;3-2(4,5)1(6)7/h4-5,8-9,12-17,25,28,31H,6-7,10-11,18-23H2,1-3H3,(H2,40,49)(H,42,51)(H,43,44,45,46);(H,6,7)/t25?,28?,31-;/m0./s1
• InChIKey: UAPNTWJETUJADR-RTWRPOEWSA-N
• XLogP: 5.30
• TPSA: 218.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-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-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 122554254) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-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-(3-fluoro-2-morpholin-4-yl-4-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-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccnc(N4CCOCC4)c3F)cc2)C(N)=O)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is UAPNTWJETUJADR-RTWRPOEWSA-N. The full InChI is InChI=1S/C38H46FN9O5.C2HF3O2/c1-38(2,3)53-37(51)42-23-25-6-10-28(11-7-25)36(50)48(29-14-12-27(13-15-29)34-43-45-46-44-34)31(33(40)49)22-24-4-8-26(9-5-24)30-16-17-41-35(32(30)39)47-18-20-52-21-19-47;3-2(4,5)1(6)7/h4-5,8-9,12-17,25,28,31H,6-7,10-11,18-23H2,1-3H3,(H2,40,49)(H,42,51)(H,43,44,45,46);(H,6,7)/t25?,28?,31-;/m0./s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-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-(3-fluoro-2-morpholin-4-yl-4-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 841.86 g/mol, XLogP of 5.30, 11 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-(3-fluoro-2-morpholin-4-yl-4-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 122554254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).