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

C44H57F3N10O7 — CID 122441515

IUPACtert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCNC(=O)c1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H56N10O5.C2HF3O2/c1-7-51(8-2)24-23-44-39(54)35-22-21-34(27(3)46-35)30-13-9-28(10-14-30)25-36(37(43)53)52(33-19-17-31(18-20-33)38-47-49-50-48-38)40(55)32-15-11-29(12-16-32)26-45-41(56)57-42(4,5)6;3-2(4,5)1(6)7/h9-10,13-14,17-22,29,32,36H,7-8,11-12,15-16,23-26H2,1-6H3,(H2,43,53)(H,44,54)(H,45,56)(H,47,48,49,50);(H,6,7)/t29?,32?,36-;/m0./s1
InChIKeyVQVGVPBWJOBZTI-ZRAMSJFUSA-N
MW895.00 g/mol
LogP5.70
Rot. Bonds16

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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-[2-(diethylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 122441515) has the molecular formula C44H57F3N10O7 and a molecular weight of 895.00 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID122441515
Molecular FormulaC44H57F3N10O7
Molecular Weight895.00 g/mol
Exact Mass894.44
IUPAC Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCNC(=O)c1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H56N10O5.C2HF3O2/c1-7-51(8-2)24-23-44-39(54)35-22-21-34(27(3)46-35)30-13-9-28(10-14-30)25-36(37(43)53)52(33-19-17-31(18-20-33)38-47-49-50-48-38)40(55)32-15-11-29(12-16-32)26-45-41(56)57-42(4,5)6;3-2(4,5)1(6)7/h9-10,13-14,17-22,29,32,36H,7-8,11-12,15-16,23-26H2,1-6H3,(H2,43,53)(H,44,54)(H,45,56)(H,47,48,49,50);(H,6,7)/t29?,32?,36-;/m0./s1
InChIKeyVQVGVPBWJOBZTI-ZRAMSJFUSA-N
XLogP5.70
TPSA238.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.00
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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-[2-(diethylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 122441515) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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-[2-(diethylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is CCN(CC)CCNC(=O)c1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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 VQVGVPBWJOBZTI-ZRAMSJFUSA-N. The full InChI is InChI=1S/C42H56N10O5.C2HF3O2/c1-7-51(8-2)24-23-44-39(54)35-22-21-34(27(3)46-35)30-13-9-28(10-14-30)25-36(37(43)53)52(33-19-17-31(18-20-33)38-47-49-50-48-38)40(55)32-15-11-29(12-16-32)26-45-41(56)57-42(4,5)6;3-2(4,5)1(6)7/h9-10,13-14,17-22,29,32,36H,7-8,11-12,15-16,23-26H2,1-6H3,(H2,43,53)(H,44,54)(H,45,56)(H,47,48,49,50);(H,6,7)/t29?,32?,36-;/m0./s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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 895.00 g/mol, XLogP of 5.70, 16 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-[6-[2-(diethylamino)ethylcarbamoyl]-2-methyl-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 122441515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).