(2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate

C59H99N5O6 — CID 123203318

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate
SMILESCCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)N=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C59H99N5O6/c1-21-25-27-37(23-3)52(65)63-50-46(54(67)69-48-39(56(9,10)11)29-35(7)30-40(48)57(12,13)14)45(34(5)6)43(60-50)33-44-61-47(51(62-44)64-53(66)38(24-4)28-26-22-2)55(68)70-49-41(58(15,16)17)31-36(8)32-42(49)59(18,19)20/h33-42,48-49,60H,21-32H2,1-20H3,(H,63,65)(H,62,64,66)
InChIKeyFWIHDDVLPJCFLM-UHFFFAOYSA-N
MW974.47 g/mol
LogP14.72
Rot. Bonds17

About (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate (PubChem CID 123203318) has the molecular formula C59H99N5O6 and a molecular weight of 974.47 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate
PubChem CID123203318
Molecular FormulaC59H99N5O6
Molecular Weight974.47 g/mol
Exact Mass973.76
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate
SMILESCCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)N=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C59H99N5O6/c1-21-25-27-37(23-3)52(65)63-50-46(54(67)69-48-39(56(9,10)11)29-35(7)30-40(48)57(12,13)14)45(34(5)6)43(60-50)33-44-61-47(51(62-44)64-53(66)38(24-4)28-26-22-2)55(68)70-49-41(58(15,16)17)31-36(8)32-42(49)59(18,19)20/h33-42,48-49,60H,21-32H2,1-20H3,(H,63,65)(H,62,64,66)
InChIKeyFWIHDDVLPJCFLM-UHFFFAOYSA-N
XLogP14.72
TPSA151.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.47
LogP ≤ 514.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate (CID 123203318) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate is CCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)N=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate?
The InChIKey is FWIHDDVLPJCFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H99N5O6/c1-21-25-27-37(23-3)52(65)63-50-46(54(67)69-48-39(56(9,10)11)29-35(7)30-40(48)57(12,13)14)45(34(5)6)43(60-50)33-44-61-47(51(62-44)64-53(66)38(24-4)28-26-22-2)55(68)70-49-41(58(15,16)17)31-36(8)32-42(49)59(18,19)20/h33-42,48-49,60H,21-32H2,1-20H3,(H,63,65)(H,62,64,66).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate has a molecular weight of 974.47 g/mol, XLogP of 14.72, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2-ethylhexanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-5-(2-ethylhexanoylamino)imidazole-4-carboxylate is sourced from PubChem (CID 123203318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).