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

C51H82N4O6 — CID 123451414

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate
SMILESCC(=O)NC1=NC(=Cc2[nH]c(NC(C)=O)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
InChIInChI=1S/C51H82N4O6/c1-26(2)38-36(54-44(52-30(7)56)40(38)46(58)60-42-32(48(9,10)11)21-28(5)22-33(42)49(12,13)14)25-37-39(27(3)4)41(45(55-37)53-31(8)57)47(59)61-43-34(50(15,16)17)23-29(6)24-35(43)51(18,19)20/h25-29,32-35,42-43,54H,21-24H2,1-20H3,(H,52,56)(H,53,55,57)
InChIKeyXXWARSXPVDFGHK-UHFFFAOYSA-N
MW847.24 g/mol
LogP11.88
Rot. Bonds8

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

(2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate (PubChem CID 123451414) has the molecular formula C51H82N4O6 and a molecular weight of 847.24 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate
PubChem CID123451414
Molecular FormulaC51H82N4O6
Molecular Weight847.24 g/mol
Exact Mass846.62
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate
SMILESCC(=O)NC1=NC(=Cc2[nH]c(NC(C)=O)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
InChIInChI=1S/C51H82N4O6/c1-26(2)38-36(54-44(52-30(7)56)40(38)46(58)60-42-32(48(9,10)11)21-28(5)22-33(42)49(12,13)14)25-37-39(27(3)4)41(45(55-37)53-31(8)57)47(59)61-43-34(50(15,16)17)23-29(6)24-35(43)51(18,19)20/h25-29,32-35,42-43,54H,21-24H2,1-20H3,(H,52,56)(H,53,55,57)
InChIKeyXXWARSXPVDFGHK-UHFFFAOYSA-N
XLogP11.88
TPSA138.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.24
LogP ≤ 511.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate (CID 123451414) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate is CC(=O)NC1=NC(=Cc2[nH]c(NC(C)=O)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) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is XXWARSXPVDFGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82N4O6/c1-26(2)38-36(54-44(52-30(7)56)40(38)46(58)60-42-32(48(9,10)11)21-28(5)22-33(42)49(12,13)14)25-37-39(27(3)4)41(45(55-37)53-31(8)57)47(59)61-43-34(50(15,16)17)23-29(6)24-35(43)51(18,19)20/h25-29,32-35,42-43,54H,21-24H2,1-20H3,(H,52,56)(H,53,55,57).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 847.24 g/mol, XLogP of 11.88, 8 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) 2-acetamido-5-[[5-acetamido-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 123451414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).