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

C44H55F3N10O7 — CID 122441553

IUPACtert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NC2CCN(C)CC2)ccc1-c1ccc(C[C@@H](C(N)=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/C42H54N10O5.C2HF3O2/c1-26-34(18-19-35(45-26)39(54)46-32-20-22-51(5)23-21-32)29-10-6-27(7-11-29)24-36(37(43)53)52(33-16-14-30(15-17-33)38-47-49-50-48-38)40(55)31-12-8-28(9-13-31)25-44-41(56)57-42(2,3)4;3-2(4,5)1(6)7/h6-7,10-11,14-19,28,31-32,36H,8-9,12-13,20-25H2,1-5H3,(H2,43,53)(H,44,56)(H,46,54)(H,47,48,49,50);(H,6,7)/t28?,31?,36-;/m0./s1
InChIKeyAMBXSRFWHBIZBU-SMWFKUGMSA-N
MW892.98 g/mol
LogP5.46
Rot. Bonds12

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 122441553) has the molecular formula C44H55F3N10O7 and a molecular weight of 892.98 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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 Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID122441553
Molecular FormulaC44H55F3N10O7
Molecular Weight892.98 g/mol
Exact Mass892.42
IUPAC Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NC2CCN(C)CC2)ccc1-c1ccc(C[C@@H](C(N)=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/C42H54N10O5.C2HF3O2/c1-26-34(18-19-35(45-26)39(54)46-32-20-22-51(5)23-21-32)29-10-6-27(7-11-29)24-36(37(43)53)52(33-16-14-30(15-17-33)38-47-49-50-48-38)40(55)31-12-8-28(9-13-31)25-44-41(56)57-42(2,3)4;3-2(4,5)1(6)7/h6-7,10-11,14-19,28,31-32,36H,8-9,12-13,20-25H2,1-5H3,(H2,43,53)(H,44,56)(H,46,54)(H,47,48,49,50);(H,6,7)/t28?,31?,36-;/m0./s1
InChIKeyAMBXSRFWHBIZBU-SMWFKUGMSA-N
XLogP5.46
TPSA238.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.98
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[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)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 122441553) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)NC2CCN(C)CC2)ccc1-c1ccc(C[C@@H](C(N)=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)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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 AMBXSRFWHBIZBU-SMWFKUGMSA-N. The full InChI is InChI=1S/C42H54N10O5.C2HF3O2/c1-26-34(18-19-35(45-26)39(54)46-32-20-22-51(5)23-21-32)29-10-6-27(7-11-29)24-36(37(43)53)52(33-16-14-30(15-17-33)38-47-49-50-48-38)40(55)31-12-8-28(9-13-31)25-44-41(56)57-42(2,3)4;3-2(4,5)1(6)7/h6-7,10-11,14-19,28,31-32,36H,8-9,12-13,20-25H2,1-5H3,(H2,43,53)(H,44,56)(H,46,54)(H,47,48,49,50);(H,6,7)/t28?,31?,36-;/m0./s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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 892.98 g/mol, XLogP of 5.46, 12 rotatable bonds, 5 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-[2-methyl-6-[(1-methylpiperidin-4-yl)carbamoyl]-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 122441553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).