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;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]propanoic acid

C82H90F6N12O14 — CID 161415600

IUPACtert-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;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]propanoic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)NCCOCCOCCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.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
InChIInChI=1S/C43H49F3N6O7.C39H41F3N6O7/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;1-24(37(52)44-11-13-55-15-14-54-12-10-35(50)51)16-34(49)36-32-9-8-27(18-33(32)46-47-36)7-6-26-4-3-5-30(17-26)45-38(53)28-19-29(39(40,41)42)21-31(20-28)48-23-43-22-25(48)2/h6-8,11-12,20-27H,9-10,13-19H2,1-5H3,(H,48,55)(H,49,56)(H,50,51);3-5,8-9,17-24H,6-7,10-16H2,1-2H3,(H,44,52)(H,45,53)(H,46,47)(H,50,51)/t27-;24-/m11/s1
InChIKeyVWASTRHNBAXHFV-SKRAFRJASA-N
MW1581.68 g/mol
LogP13.15
Rot. Bonds38

About 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;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]propanoic acid

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;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]propanoic acid (PubChem CID 161415600) has the molecular formula C82H90F6N12O14 and a molecular weight of 1581.68 g/mol. Its IUPAC name is 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;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]propanoic acid.

Molecular Properties

Compound Nametert-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;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]propanoic acid
PubChem CID161415600
Molecular FormulaC82H90F6N12O14
Molecular Weight1581.68 g/mol
Exact Mass1580.66
IUPAC Nametert-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;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]propanoic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)NCCOCCOCCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.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
InChIInChI=1S/C43H49F3N6O7.C39H41F3N6O7/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;1-24(37(52)44-11-13-55-15-14-54-12-10-35(50)51)16-34(49)36-32-9-8-27(18-33(32)46-47-36)7-6-26-4-3-5-30(17-26)45-38(53)28-19-29(39(40,41)42)21-31(20-28)48-23-43-22-25(48)2/h6-8,11-12,20-27H,9-10,13-19H2,1-5H3,(H,48,55)(H,49,56)(H,50,51);3-5,8-9,17-24H,6-7,10-16H2,1-2H3,(H,44,52)(H,45,53)(H,46,47)(H,50,51)/t27-;24-/m11/s1
InChIKeyVWASTRHNBAXHFV-SKRAFRJASA-N
XLogP13.15
TPSA344.06 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001581.68
LogP ≤ 513.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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;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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;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]propanoic acid?
The IUPAC name of 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;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]propanoic acid (CID 161415600) is 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;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]propanoic acid.
What is the SMILES notation for 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;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]propanoic acid?
The canonical SMILES for 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;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]propanoic acid is Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)NCCOCCOCCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.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.
What is the InChIKey of 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;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]propanoic acid?
The InChIKey is VWASTRHNBAXHFV-SKRAFRJASA-N. The full InChI is InChI=1S/C43H49F3N6O7.C39H41F3N6O7/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;1-24(37(52)44-11-13-55-15-14-54-12-10-35(50)51)16-34(49)36-32-9-8-27(18-33(32)46-47-36)7-6-26-4-3-5-30(17-26)45-38(53)28-19-29(39(40,41)42)21-31(20-28)48-23-43-22-25(48)2/h6-8,11-12,20-27H,9-10,13-19H2,1-5H3,(H,48,55)(H,49,56)(H,50,51);3-5,8-9,17-24H,6-7,10-16H2,1-2H3,(H,44,52)(H,45,53)(H,46,47)(H,50,51)/t27-;24-/m11/s1.
What are the key properties of 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;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]propanoic acid?
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;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]propanoic acid has a molecular weight of 1581.68 g/mol, XLogP of 13.15, 38 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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;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]propanoic acid is sourced from PubChem (CID 161415600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).