(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate

C63H104N4O8S — CID 88857522

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate
SMILESCCC(C)(C)C(=O)OCCSC(C)C(=O)Nc1[nH]c(/C=C2\N=C(NC(=O)C(C)(C)C)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/C63H104N4O8S/c1-26-63(24,25)57(72)73-27-28-76-38(8)53(68)66-51-47(54(69)74-49-39(58(9,10)11)29-36(6)30-40(49)59(12,13)14)45(34(2)3)43(64-51)33-44-46(35(4)5)48(52(65-44)67-56(71)62(21,22)23)55(70)75-50-41(60(15,16)17)31-37(7)32-42(50)61(18,19)20/h33-42,49-50,64H,26-32H2,1-25H3,(H,66,68)(H,65,67,71)/b44-33-
InChIKeyZTZDWWJZEURDJU-SWYSEXKRSA-N
MW1077.61 g/mol
LogP14.99
Rot. Bonds15

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

(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate (PubChem CID 88857522) has the molecular formula C63H104N4O8S and a molecular weight of 1077.61 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate
PubChem CID88857522
Molecular FormulaC63H104N4O8S
Molecular Weight1077.61 g/mol
Exact Mass1076.76
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate
SMILESCCC(C)(C)C(=O)OCCSC(C)C(=O)Nc1[nH]c(/C=C2\N=C(NC(=O)C(C)(C)C)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/C63H104N4O8S/c1-26-63(24,25)57(72)73-27-28-76-38(8)53(68)66-51-47(54(69)74-49-39(58(9,10)11)29-36(6)30-40(49)59(12,13)14)45(34(2)3)43(64-51)33-44-46(35(4)5)48(52(65-44)67-56(71)62(21,22)23)55(70)75-50-41(60(15,16)17)31-37(7)32-42(50)61(18,19)20/h33-42,49-50,64H,26-32H2,1-25H3,(H,66,68)(H,65,67,71)/b44-33-
InChIKeyZTZDWWJZEURDJU-SWYSEXKRSA-N
XLogP14.99
TPSA165.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.61
LogP ≤ 514.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate (CID 88857522) is (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate is CCC(C)(C)C(=O)OCCSC(C)C(=O)Nc1[nH]c(/C=C2\N=C(NC(=O)C(C)(C)C)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) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is ZTZDWWJZEURDJU-SWYSEXKRSA-N. The full InChI is InChI=1S/C63H104N4O8S/c1-26-63(24,25)57(72)73-27-28-76-38(8)53(68)66-51-47(54(69)74-49-39(58(9,10)11)29-36(6)30-40(49)59(12,13)14)45(34(2)3)43(64-51)33-44-46(35(4)5)48(52(65-44)67-56(71)62(21,22)23)55(70)75-50-41(60(15,16)17)31-37(7)32-42(50)61(18,19)20/h33-42,49-50,64H,26-32H2,1-25H3,(H,66,68)(H,65,67,71)/b44-33-.
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 1077.61 g/mol, XLogP of 14.99, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]propanoylamino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-2-(2,2-dimethylpropanoylamino)-4-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 88857522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).