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

C44H54F3N9O8 — CID 122441563

IUPACtert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NC2CCC(O)CC2)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H53N9O6.C2HF3O2/c1-25-34(21-22-36(45-25)38(53)46-31-15-19-33(52)20-16-31)28-9-5-26(6-10-28)23-35(43)40(55)51(32-17-13-29(14-18-32)37-47-49-50-48-37)39(54)30-11-7-27(8-12-30)24-44-41(56)57-42(2,3)4;3-2(4,5)1(6)7/h5-6,9-10,13-14,17-18,21-22,27,30-31,33,35,52H,7-8,11-12,15-16,19-20,23-24,43H2,1-4H3,(H,44,56)(H,46,53)(H,47,48,49,50);(H,6,7)/t27?,30?,31?,33?,35-;/m0./s1
InChIKeyGWTDLTVSEJSNTE-KZTOAVABSA-N
MW893.96 g/mol
LogP5.66
Rot. Bonds11

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

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 122441563) has the molecular formula C44H54F3N9O8 and a molecular weight of 893.96 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID122441563
Molecular FormulaC44H54F3N9O8
Molecular Weight893.96 g/mol
Exact Mass893.40
IUPAC Nametert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NC2CCC(O)CC2)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H53N9O6.C2HF3O2/c1-25-34(21-22-36(45-25)38(53)46-31-15-19-33(52)20-16-31)28-9-5-26(6-10-28)23-35(43)40(55)51(32-17-13-29(14-18-32)37-47-49-50-48-37)39(54)30-11-7-27(8-12-30)24-44-41(56)57-42(2,3)4;3-2(4,5)1(6)7/h5-6,9-10,13-14,17-18,21-22,27,30-31,33,35,52H,7-8,11-12,15-16,19-20,23-24,43H2,1-4H3,(H,44,56)(H,46,53)(H,47,48,49,50);(H,6,7)/t27?,30?,31?,33?,35-;/m0./s1
InChIKeyGWTDLTVSEJSNTE-KZTOAVABSA-N
XLogP5.66
TPSA255.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.96
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 122441563) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[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)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)NC2CCC(O)CC2)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is GWTDLTVSEJSNTE-KZTOAVABSA-N. The full InChI is InChI=1S/C42H53N9O6.C2HF3O2/c1-25-34(21-22-36(45-25)38(53)46-31-15-19-33(52)20-16-31)28-9-5-26(6-10-28)23-35(43)40(55)51(32-17-13-29(14-18-32)37-47-49-50-48-37)39(54)30-11-7-27(8-12-30)24-44-41(56)57-42(2,3)4;3-2(4,5)1(6)7/h5-6,9-10,13-14,17-18,21-22,27,30-31,33,35,52H,7-8,11-12,15-16,19-20,23-24,43H2,1-4H3,(H,44,56)(H,46,53)(H,47,48,49,50);(H,6,7)/t27?,30?,31?,33?,35-;/m0./s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 893.96 g/mol, XLogP of 5.66, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[(4-hydroxycyclohexyl)carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122441563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).