(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate

C62H104N4O6 — CID 123693448

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate (PubChem CID 123693448) has the molecular formula C62H104N4O6 and a molecular weight of 1001.54 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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate
• PubChem CID: 123693448
• Molecular Formula: C62H104N4O6
• Molecular Weight: 1001.54 g/mol
• Exact Mass: 1000.80
• IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate
• SMILES: CCC(C)(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)c2C(C)C)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
• InChI: InChI=1S/C62H104N4O6/c1-25-61(24,26-2)55(69)65-51-47(53(67)71-49-39(57(12,13)14)30-37(10)31-40(49)58(15,16)17)45(35(6)7)43(63-51)34-44-46(36(8)9)48(52(64-44)66-56(70)62(27-3,28-4)29-5)54(68)72-50-41(59(18,19)20)32-38(11)33-42(50)60(21,22)23/h34-42,49-50,64H,25-33H2,1-24H3,(H,66,70)(H,63,65,69)
• InChIKey: YSKLTJFJTBIKCA-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 138.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.54
LogP ≤ 5	15.89
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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate (CID 123693448) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate is CCC(C)(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)c2C(C)C)C(C(C)C)=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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate?

The InChIKey is YSKLTJFJTBIKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H104N4O6/c1-25-61(24,26-2)55(69)65-51-47(53(67)71-49-39(57(12,13)14)30-37(10)31-40(49)58(15,16)17)45(35(6)7)43(63-51)34-44-46(36(8)9)48(52(64-44)66-56(70)62(27-3,28-4)29-5)54(68)72-50-41(59(18,19)20)32-38(11)33-42(50)60(21,22)23/h34-42,49-50,64H,25-33H2,1-24H3,(H,66,70)(H,63,65,69).

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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate?

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 1001.54 g/mol, XLogP of 15.89, 15 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-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-[(2-ethyl-2-methylbutanoyl)amino]-4-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 123693448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).