(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate

C69H102N4O6 — CID 153013713

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate (PubChem CID 153013713) has the molecular formula C69H102N4O6 and a molecular weight of 1083.60 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate
• PubChem CID: 153013713
• Molecular Formula: C69H102N4O6
• Molecular Weight: 1083.60 g/mol
• Exact Mass: 1082.78
• IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate
• SMILES: CCC(CC)(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2-c2ccccc2)C(c2ccccc2)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
• InChI: InChI=1S/C69H102N4O6/c1-21-68(22-2,23-3)62(76)72-58-54(60(74)78-56-46(64(9,10)11)37-42(7)38-47(56)65(12,13)14)52(44-33-29-27-30-34-44)50(70-58)41-51-53(45-35-31-28-32-36-45)55(59(71-51)73-63(77)69(24-4,25-5)26-6)61(75)79-57-48(66(15,16)17)39-43(8)40-49(57)67(18,19)20/h27-36,41-43,46-49,56-57,70H,21-26,37-40H2,1-20H3,(H,72,76)(H,71,73,77)
• InChIKey: JIZJOYWXTQXANY-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 138.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.60
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate?

The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate (CID 153013713) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate.

What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate?

The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate is CCC(CC)(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2-c2ccccc2)C(c2ccccc2)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.

What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate?

The InChIKey is JIZJOYWXTQXANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H102N4O6/c1-21-68(22-2,23-3)62(76)72-58-54(60(74)78-56-46(64(9,10)11)37-42(7)38-47(56)65(12,13)14)52(44-33-29-27-30-34-44)50(70-58)41-51-53(45-35-31-28-32-36-45)55(59(71-51)73-63(77)69(24-4,25-5)26-6)61(75)79-57-48(66(15,16)17)39-43(8)40-49(57)67(18,19)20/h27-36,41-43,46-49,56-57,70H,21-26,37-40H2,1-20H3,(H,72,76)(H,71,73,77).

What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate?

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate has a molecular weight of 1083.60 g/mol, XLogP of 17.32, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylamino)-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 153013713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).