tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid

C86H100F6N12O15 — CID 159151787

IUPACtert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCOCCOCCN.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)NCCOCCOCCC(=O)OC(C)(C)C)n[nH]c4c3)c2)cc(C(F)(F)F)c1.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C43H49F3N6O7.C32H28F3N5O4.C11H23NO4/c1-27(40(55)48-14-16-58-18-17-57-15-13-38(54)59-42(3,4)5)19-37(53)39-35-12-11-30(21-36(35)50-51-39)10-9-29-7-6-8-33(20-29)49-41(56)31-22-32(43(44,45)46)24-34(23-31)52-26-47-25-28(52)2;1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2;1-11(2,3)16-10(13)4-6-14-8-9-15-7-5-12/h6-8,11-12,20-27H,9-10,13-19H2,1-5H3,(H,48,55)(H,49,56)(H,50,51);3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44);4-9,12H2,1-3H3/t27-;18-;/m11./s1
InChIKeyKJJTUQKNIJRULB-ZVADALIOSA-N
MW1655.80 g/mol
LogP14.32
Rot. Bonds37

About tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid

tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid (PubChem CID 159151787) has the molecular formula C86H100F6N12O15 and a molecular weight of 1655.80 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
PubChem CID159151787
Molecular FormulaC86H100F6N12O15
Molecular Weight1655.80 g/mol
Exact Mass1654.73
IUPAC Nametert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCOCCOCCN.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)NCCOCCOCCC(=O)OC(C)(C)C)n[nH]c4c3)c2)cc(C(F)(F)F)c1.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C43H49F3N6O7.C32H28F3N5O4.C11H23NO4/c1-27(40(55)48-14-16-58-18-17-57-15-13-38(54)59-42(3,4)5)19-37(53)39-35-12-11-30(21-36(35)50-51-39)10-9-29-7-6-8-33(20-29)49-41(56)31-22-32(43(44,45)46)24-34(23-31)52-26-47-25-28(52)2;1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2;1-11(2,3)16-10(13)4-6-14-8-9-15-7-5-12/h6-8,11-12,20-27H,9-10,13-19H2,1-5H3,(H,48,55)(H,49,56)(H,50,51);3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44);4-9,12H2,1-3H3/t27-;18-;/m11./s1
InChIKeyKJJTUQKNIJRULB-ZVADALIOSA-N
XLogP14.32
TPSA367.28 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001655.80
LogP ≤ 514.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
CID 155661136
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46235932
ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46234241
tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 86606803
3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
CID 67213701
methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate
CID 158040183
3-(4-methylimidazol-1-yl)-N-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 155565320
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide
CID 143628359
tert-butyl 3-[2-[2-[(6R)-7-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-6-methyl-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoate
CID 160515607
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
benzyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzoate
CID 135345431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The IUPAC name of tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid (CID 159151787) is tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCOCCOCCN.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)NCCOCCOCCC(=O)OC(C)(C)C)n[nH]c4c3)c2)cc(C(F)(F)F)c1.Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
The InChIKey is KJJTUQKNIJRULB-ZVADALIOSA-N. The full InChI is InChI=1S/C43H49F3N6O7.C32H28F3N5O4.C11H23NO4/c1-27(40(55)48-14-16-58-18-17-57-15-13-38(54)59-42(3,4)5)19-37(53)39-35-12-11-30(21-36(35)50-51-39)10-9-29-7-6-8-33(20-29)49-41(56)31-22-32(43(44,45)46)24-34(23-31)52-26-47-25-28(52)2;1-18(31(43)44)10-28(41)29-26-9-8-21(12-27(26)38-39-29)7-6-20-4-3-5-24(11-20)37-30(42)22-13-23(32(33,34)35)15-25(14-22)40-17-36-16-19(40)2;1-11(2,3)16-10(13)4-6-14-8-9-15-7-5-12/h6-8,11-12,20-27H,9-10,13-19H2,1-5H3,(H,48,55)(H,49,56)(H,50,51);3-5,8-9,11-18H,6-7,10H2,1-2H3,(H,37,42)(H,38,39)(H,43,44);4-9,12H2,1-3H3/t27-;18-;/m11./s1.
What are the key properties of tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid?
tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid has a molecular weight of 1655.80 g/mol, XLogP of 14.32, 37 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 159151787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).