tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid

C88H104F6N10O16 — CID 158463251

IUPACtert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C46H56F3N5O8.C42H48F3N5O8/c1-7-54(8-2)37-15-16-39(38(30-37)40-29-34(17-19-50-40)42(56)51-31-32-11-9-14-36(27-32)46(47,48)49)52-43(57)33-12-10-13-35(28-33)44(58)53(6)20-22-60-24-26-61-25-23-59-21-18-41(55)62-45(3,4)5;1-4-50(5-2)34-12-13-36(35(27-34)37-26-31(14-16-46-37)39(53)47-28-29-8-6-11-33(24-29)42(43,44)45)48-40(54)30-9-7-10-32(25-30)41(55)49(3)17-19-57-21-23-58-22-20-56-18-15-38(51)52/h9-17,19,27-30H,7-8,18,20-26,31H2,1-6H3,(H,51,56)(H,52,57);6-14,16,24-27H,4-5,15,17-23,28H2,1-3H3,(H,47,53)(H,48,54)(H,51,52)
InChIKeyHFLBSWBPQMZGFK-UHFFFAOYSA-N
MW1671.84 g/mol
LogP14.04
Rot. Bonds44

About tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid

tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 158463251) has the molecular formula C88H104F6N10O16 and a molecular weight of 1671.84 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID158463251
Molecular FormulaC88H104F6N10O16
Molecular Weight1671.84 g/mol
Exact Mass1670.75
IUPAC Nametert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C46H56F3N5O8.C42H48F3N5O8/c1-7-54(8-2)37-15-16-39(38(30-37)40-29-34(17-19-50-40)42(56)51-31-32-11-9-14-36(27-32)46(47,48)49)52-43(57)33-12-10-13-35(28-33)44(58)53(6)20-22-60-24-26-61-25-23-59-21-18-41(55)62-45(3,4)5;1-4-50(5-2)34-12-13-36(35(27-34)37-26-31(14-16-46-37)39(53)47-28-29-8-6-11-33(24-29)42(43,44)45)48-40(54)30-9-7-10-32(25-30)41(55)49(3)17-19-57-21-23-58-22-20-56-18-15-38(51)52/h9-17,19,27-30H,7-8,18,20-26,31H2,1-6H3,(H,51,56)(H,52,57);6-14,16,24-27H,4-5,15,17-23,28H2,1-3H3,(H,47,53)(H,48,54)(H,51,52)
InChIKeyHFLBSWBPQMZGFK-UHFFFAOYSA-N
XLogP14.04
TPSA308.26 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.84
LogP ≤ 514.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 89936935
1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649433
3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649434
1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649435
N1-(4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)-N3-methyl-N3-(2-morpholinoethyl)isophthalamide
CID 56952022
N1-(2-(4-((2-methoxyethyl)(methyl)carbamoyl)piperazin-1-yl)ethyl)-N1-methyl-N3-(4-(piperidin-1-yl)-2-(4-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-2-yl)phenyl)isophthalamide
CID 56966216
Tert-butyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl) carbamoyl) pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzylthio)propanoate
CID 66586733
Tert-butyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-morpholinophenyl)carbamoyl)benzylthio)propanoate
CID 66586738
Tert-butyl 3-(2-(2-(2-((3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)-carbamoyl)benzyl)(methyl)amino)ethoxy)ethoxy)ethoxy)propanoate
CID 66586756
1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
CID 66586799
Tert-butyl 3-(2-(2-(2-(((6-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl) carbamoyl)pyridin-2-yl)methyl)(methyl)amino)ethoxy) ethoxy) ethoxy)-propanoate
CID 66586813
Tert-butyl 4-(2-(methyl(3-((4-(piperidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)-carbamoyl)benzyl)amino)ethyl)piperazine-1-carboxylate
CID 66586814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 158463251) is tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is HFLBSWBPQMZGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F3N5O8.C42H48F3N5O8/c1-7-54(8-2)37-15-16-39(38(30-37)40-29-34(17-19-50-40)42(56)51-31-32-11-9-14-36(27-32)46(47,48)49)52-43(57)33-12-10-13-35(28-33)44(58)53(6)20-22-60-24-26-61-25-23-59-21-18-41(55)62-45(3,4)5;1-4-50(5-2)34-12-13-36(35(27-34)37-26-31(14-16-46-37)39(53)47-28-29-8-6-11-33(24-29)42(43,44)45)48-40(54)30-9-7-10-32(25-30)41(55)49(3)17-19-57-21-23-58-22-20-56-18-15-38(51)52/h9-17,19,27-30H,7-8,18,20-26,31H2,1-6H3,(H,51,56)(H,52,57);6-14,16,24-27H,4-5,15,17-23,28H2,1-3H3,(H,47,53)(H,48,54)(H,51,52).
What are the key properties of tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?
tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1671.84 g/mol, XLogP of 14.04, 44 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 158463251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).