bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate

C75H104N6O10 — CID 58607398

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
SMILESCCCCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C=C(C(=O)OC4CC(C)CCC4C(C)C)C(=O)OC4CC(C)CCC4C(C)C)cc3)nc(Nc3ccc(C=C(C(=O)OC4CC(C)CCC4C(C)C)C(=O)OC4CC(C)CCC4C(C)C)cc3)n2)cc1
InChIInChI=1S/C75H104N6O10/c1-14-15-16-37-87-68(82)54-25-31-57(32-26-54)78-75-80-73(76-55-27-21-52(22-28-55)42-62(69(83)88-64-38-48(10)17-33-58(64)44(2)3)70(84)89-65-39-49(11)18-34-59(65)45(4)5)79-74(81-75)77-56-29-23-53(24-30-56)43-63(71(85)90-66-40-50(12)19-35-60(66)46(6)7)72(86)91-67-41-51(13)20-36-61(67)47(8)9/h21-32,42-51,58-61,64-67H,14-20,33-41H2,1-13H3,(H3,76,77,78,79,80,81)
InChIKeyAIYFDDNJUXRZNW-UHFFFAOYSA-N
MW1249.69 g/mol
LogP17.23
Rot. Bonds25

About bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate

bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate (PubChem CID 58607398) has the molecular formula C75H104N6O10 and a molecular weight of 1249.69 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
PubChem CID58607398
Molecular FormulaC75H104N6O10
Molecular Weight1249.69 g/mol
Exact Mass1248.78
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
SMILESCCCCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C=C(C(=O)OC4CC(C)CCC4C(C)C)C(=O)OC4CC(C)CCC4C(C)C)cc3)nc(Nc3ccc(C=C(C(=O)OC4CC(C)CCC4C(C)C)C(=O)OC4CC(C)CCC4C(C)C)cc3)n2)cc1
InChIInChI=1S/C75H104N6O10/c1-14-15-16-37-87-68(82)54-25-31-57(32-26-54)78-75-80-73(76-55-27-21-52(22-28-55)42-62(69(83)88-64-38-48(10)17-33-58(64)44(2)3)70(84)89-65-39-49(11)18-34-59(65)45(4)5)79-74(81-75)77-56-29-23-53(24-30-56)43-63(71(85)90-66-40-50(12)19-35-60(66)46(6)7)72(86)91-67-41-51(13)20-36-61(67)47(8)9/h21-32,42-51,58-61,64-67H,14-20,33-41H2,1-13H3,(H3,76,77,78,79,80,81)
InChIKeyAIYFDDNJUXRZNW-UHFFFAOYSA-N
XLogP17.23
TPSA206.26 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.69
LogP ≤ 517.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate with MolForge

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Related Compounds

bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]cyclohexa-1,5-dien-1-yl]methylidene]propanedioate
CID 58946983
(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate
CID 6377362
bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
CID 59408825
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370
2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate
CID 124580039
octadecyl 4-[[4,6-bis(4-octadecoxycarbonylanilino)-1,3,5-triazin-2-yl]methyl]benzoate
CID 58150958
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
CID 91696177

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate (CID 58607398) is bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate is CCCCCOC(=O)c1ccc(Nc2nc(Nc3ccc(C=C(C(=O)OC4CC(C)CCC4C(C)C)C(=O)OC4CC(C)CCC4C(C)C)cc3)nc(Nc3ccc(C=C(C(=O)OC4CC(C)CCC4C(C)C)C(=O)OC4CC(C)CCC4C(C)C)cc3)n2)cc1.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?
The InChIKey is AIYFDDNJUXRZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H104N6O10/c1-14-15-16-37-87-68(82)54-25-31-57(32-26-54)78-75-80-73(76-55-27-21-52(22-28-55)42-62(69(83)88-64-38-48(10)17-33-58(64)44(2)3)70(84)89-65-39-49(11)18-34-59(65)45(4)5)79-74(81-75)77-56-29-23-53(24-30-56)43-63(71(85)90-66-40-50(12)19-35-60(66)46(6)7)72(86)91-67-41-51(13)20-36-61(67)47(8)9/h21-32,42-51,58-61,64-67H,14-20,33-41H2,1-13H3,(H3,76,77,78,79,80,81).
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?
bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate has a molecular weight of 1249.69 g/mol, XLogP of 17.23, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 58607398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).