tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid

C65H89F6N11O15 — CID 167638737

IUPACtert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOCCN.Cn1nnc(-c2cc(C(=O)CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C33H44F3N5O7.C17H13F3N4O2.C15H32N2O6/c1-32(2,3)48-31(43)37-13-15-45-17-19-47-21-20-46-18-16-44-14-5-6-29(42)26-10-9-25(28(23-26)30-38-40-41(4)39-30)22-24-7-11-27(12-8-24)33(34,35)36;1-24-22-15(21-23-24)14-9-12(16(25)26)5-4-11(14)8-10-2-6-13(7-3-10)17(18,19)20;1-15(2,3)23-14(18)17-5-7-20-9-11-22-13-12-21-10-8-19-6-4-16/h7-12,23H,5-6,13-22H2,1-4H3,(H,37,43);2-7,9H,8H2,1H3,(H,25,26);4-13,16H2,1-3H3,(H,17,18)
InChIKeyOVZKGGTXFBAGBW-UHFFFAOYSA-N
MW1378.48 g/mol
LogP8.76
Rot. Bonds38

About tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid

tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid (PubChem CID 167638737) has the molecular formula C65H89F6N11O15 and a molecular weight of 1378.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
PubChem CID167638737
Molecular FormulaC65H89F6N11O15
Molecular Weight1378.48 g/mol
Exact Mass1377.64
IUPAC Nametert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOCCN.Cn1nnc(-c2cc(C(=O)CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C33H44F3N5O7.C17H13F3N4O2.C15H32N2O6/c1-32(2,3)48-31(43)37-13-15-45-17-19-47-21-20-46-18-16-44-14-5-6-29(42)26-10-9-25(28(23-26)30-38-40-41(4)39-30)22-24-7-11-27(12-8-24)33(34,35)36;1-24-22-15(21-23-24)14-9-12(16(25)26)5-4-11(14)8-10-2-6-13(7-3-10)17(18,19)20;1-15(2,3)23-14(18)17-5-7-20-9-11-22-13-12-21-10-8-19-6-4-16/h7-12,23H,5-6,13-22H2,1-4H3,(H,37,43);2-7,9H,8H2,1H3,(H,25,26);4-13,16H2,1-3H3,(H,17,18)
InChIKeyOVZKGGTXFBAGBW-UHFFFAOYSA-N
XLogP8.76
TPSA318.09 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.48
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid (CID 167638737) is tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid is CC(C)(C)OC(=O)NCCOCCOCCOCCOCCN.Cn1nnc(-c2cc(C(=O)CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid?
The InChIKey is OVZKGGTXFBAGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N5O7.C17H13F3N4O2.C15H32N2O6/c1-32(2,3)48-31(43)37-13-15-45-17-19-47-21-20-46-18-16-44-14-5-6-29(42)26-10-9-25(28(23-26)30-38-40-41(4)39-30)22-24-7-11-27(12-8-24)33(34,35)36;1-24-22-15(21-23-24)14-9-12(16(25)26)5-4-11(14)8-10-2-6-13(7-3-10)17(18,19)20;1-15(2,3)23-14(18)17-5-7-20-9-11-22-13-12-21-10-8-19-6-4-16/h7-12,23H,5-6,13-22H2,1-4H3,(H,37,43);2-7,9H,8H2,1H3,(H,25,26);4-13,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid?
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid has a molecular weight of 1378.48 g/mol, XLogP of 8.76, 38 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 167638737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).