(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate

C68H102N4O10 — CID 154982739

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate
SMILESCC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)/C(=C3/C(=O)C(c4[nH]c(NC(=O)CCC(=O)C5CCCC5)c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c4C(C)C)=C3O)N=C2NC(=O)CCC(=O)C2CCCC2)C(C(C)(C)C)C1
InChIInChI=1S/C68H102N4O10/c1-35(2)49-51(63(79)81-59-41(65(7,8)9)31-37(5)32-42(59)66(10,11)12)61(69-47(75)29-27-45(73)39-23-19-20-24-39)71-55(49)53-57(77)54(58(53)78)56-50(36(3)4)52(62(72-56)70-48(76)30-28-46(74)40-25-21-22-26-40)64(80)82-60-43(67(13,14)15)33-38(6)34-44(60)68(16,17)18/h35-44,59-60,71,77H,19-34H2,1-18H3,(H,69,75)(H,70,72,76)/b56-54-
InChIKeyYZOJJILQJJYBCI-FZSBMVQHSA-N
MW1135.58 g/mol
LogP14.69
Rot. Bonds16

About (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate (PubChem CID 154982739) has the molecular formula C68H102N4O10 and a molecular weight of 1135.58 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate
PubChem CID154982739
Molecular FormulaC68H102N4O10
Molecular Weight1135.58 g/mol
Exact Mass1134.76
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate
SMILESCC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)/C(=C3/C(=O)C(c4[nH]c(NC(=O)CCC(=O)C5CCCC5)c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c4C(C)C)=C3O)N=C2NC(=O)CCC(=O)C2CCCC2)C(C(C)(C)C)C1
InChIInChI=1S/C68H102N4O10/c1-35(2)49-51(63(79)81-59-41(65(7,8)9)31-37(5)32-42(59)66(10,11)12)61(69-47(75)29-27-45(73)39-23-19-20-24-39)71-55(49)53-57(77)54(58(53)78)56-50(36(3)4)52(62(72-56)70-48(76)30-28-46(74)40-25-21-22-26-40)64(80)82-60-43(67(13,14)15)33-38(6)34-44(60)68(16,17)18/h35-44,59-60,71,77H,19-34H2,1-18H3,(H,69,75)(H,70,72,76)/b56-54-
InChIKeyYZOJJILQJJYBCI-FZSBMVQHSA-N
XLogP14.69
TPSA210.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.58
LogP ≤ 514.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate with MolForge

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CID 123190861
CID 123190861

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate (CID 154982739) is (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate is CC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)/C(=C3/C(=O)C(c4[nH]c(NC(=O)CCC(=O)C5CCCC5)c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c4C(C)C)=C3O)N=C2NC(=O)CCC(=O)C2CCCC2)C(C(C)(C)C)C1.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is YZOJJILQJJYBCI-FZSBMVQHSA-N. The full InChI is InChI=1S/C68H102N4O10/c1-35(2)49-51(63(79)81-59-41(65(7,8)9)31-37(5)32-42(59)66(10,11)12)61(69-47(75)29-27-45(73)39-23-19-20-24-39)71-55(49)53-57(77)54(58(53)78)56-50(36(3)4)52(62(72-56)70-48(76)30-28-46(74)40-25-21-22-26-40)64(80)82-60-43(67(13,14)15)33-38(6)34-44(60)68(16,17)18/h35-44,59-60,71,77H,19-34H2,1-18H3,(H,69,75)(H,70,72,76)/b56-54-.
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 1135.58 g/mol, XLogP of 14.69, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[(4-cyclopentyl-4-oxobutanoyl)amino]-5-[3-[5-[(4-cyclopentyl-4-oxobutanoyl)amino]-4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3-propan-2-yl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-4-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 154982739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).