tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

C42H50F3N7O8 — CID 122554035

IUPACtert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)c2ccc(-c3cc(=O)[nH][nH]3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H49N7O6.C2HF3O2/c1-40(2,3)53-39(51)43-24-27-6-10-30(11-7-27)37(49)47(32-15-12-29(13-16-32)34-23-36(48)45-44-34)38(50)33(41)22-26-4-8-28(9-5-26)31-14-17-35(42-25-31)46-18-20-52-21-19-46;3-2(4,5)1(6)7/h4-5,8-9,12-17,23,25,27,30,33H,6-7,10-11,18-22,24,41H2,1-3H3,(H,43,51)(H2,44,45,48);(H,6,7)/t27?,30?,33-;/m0./s1
InChIKeyAQGYEAGICRVZCG-UTNDLQFISA-N
MW837.90 g/mol
LogP5.66
Rot. Bonds10

About tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 122554035) has the molecular formula C42H50F3N7O8 and a molecular weight of 837.90 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID122554035
Molecular FormulaC42H50F3N7O8
Molecular Weight837.90 g/mol
Exact Mass837.37
IUPAC Nametert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)c2ccc(-c3cc(=O)[nH][nH]3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H49N7O6.C2HF3O2/c1-40(2,3)53-39(51)43-24-27-6-10-30(11-7-27)37(49)47(32-15-12-29(13-16-32)34-23-36(48)45-44-34)38(50)33(41)22-26-4-8-28(9-5-26)31-14-17-35(42-25-31)46-18-20-52-21-19-46;3-2(4,5)1(6)7/h4-5,8-9,12-17,23,25,27,30,33H,6-7,10-11,18-22,24,41H2,1-3H3,(H,43,51)(H2,44,45,48);(H,6,7)/t27?,30?,33-;/m0./s1
InChIKeyAQGYEAGICRVZCG-UTNDLQFISA-N
XLogP5.66
TPSA213.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.90
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-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-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-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-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 122554035) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-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-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-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-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)c2ccc(-c3cc(=O)[nH][nH]3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is AQGYEAGICRVZCG-UTNDLQFISA-N. The full InChI is InChI=1S/C40H49N7O6.C2HF3O2/c1-40(2,3)53-39(51)43-24-27-6-10-30(11-7-27)37(49)47(32-15-12-29(13-16-32)34-23-36(48)45-44-34)38(50)33(41)22-26-4-8-28(9-5-26)31-14-17-35(42-25-31)46-18-20-52-21-19-46;3-2(4,5)1(6)7/h4-5,8-9,12-17,23,25,27,30,33H,6-7,10-11,18-22,24,41H2,1-3H3,(H,43,51)(H2,44,45,48);(H,6,7)/t27?,30?,33-;/m0./s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 837.90 g/mol, XLogP of 5.66, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122554035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).