(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate

C70H118N4O10 — CID 88916498

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate
SMILESCCC(C)(C)C(=O)OCCCC(CC)(CC)C(=O)Nc1[nH]c(/C=C2\N=C(NC(=O)C(CC)(COC)COC)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/C70H118N4O10/c1-27-68(23,24)63(79)82-33-31-32-69(28-2,29-3)61(77)73-57-53(59(75)83-55-45(64(11,12)13)34-43(9)35-46(55)65(14,15)16)51(41(5)6)49(71-57)38-50-52(42(7)8)54(58(72-50)74-62(78)70(30-4,39-80-25)40-81-26)60(76)84-56-47(66(17,18)19)36-44(10)37-48(56)67(20,21)22/h38,41-48,55-56,71H,27-37,39-40H2,1-26H3,(H,73,77)(H,72,74,78)/b50-38-
InChIKeyNJTZMZAFEDFJKX-XXHMGCOKSA-N
MW1175.73 g/mol
LogP16.10
Rot. Bonds23

About (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate (PubChem CID 88916498) has the molecular formula C70H118N4O10 and a molecular weight of 1175.73 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-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) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate
PubChem CID88916498
Molecular FormulaC70H118N4O10
Molecular Weight1175.73 g/mol
Exact Mass1174.88
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate
SMILESCCC(C)(C)C(=O)OCCCC(CC)(CC)C(=O)Nc1[nH]c(/C=C2\N=C(NC(=O)C(CC)(COC)COC)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/C70H118N4O10/c1-27-68(23,24)63(79)82-33-31-32-69(28-2,29-3)61(77)73-57-53(59(75)83-55-45(64(11,12)13)34-43(9)35-46(55)65(14,15)16)51(41(5)6)49(71-57)38-50-52(42(7)8)54(58(72-50)74-62(78)70(30-4,39-80-25)40-81-26)60(76)84-56-47(66(17,18)19)36-44(10)37-48(56)67(20,21)22/h38,41-48,55-56,71H,27-37,39-40H2,1-26H3,(H,73,77)(H,72,74,78)/b50-38-
InChIKeyNJTZMZAFEDFJKX-XXHMGCOKSA-N
XLogP16.10
TPSA183.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.73
LogP ≤ 516.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-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) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-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) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate (CID 88916498) is (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-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) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-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) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate is CCC(C)(C)C(=O)OCCCC(CC)(CC)C(=O)Nc1[nH]c(/C=C2\N=C(NC(=O)C(CC)(COC)COC)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)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is NJTZMZAFEDFJKX-XXHMGCOKSA-N. The full InChI is InChI=1S/C70H118N4O10/c1-27-68(23,24)63(79)82-33-31-32-69(28-2,29-3)61(77)73-57-53(59(75)83-55-45(64(11,12)13)34-43(9)35-46(55)65(14,15)16)51(41(5)6)49(71-57)38-50-52(42(7)8)54(58(72-50)74-62(78)70(30-4,39-80-25)40-81-26)60(76)84-56-47(66(17,18)19)36-44(10)37-48(56)67(20,21)22/h38,41-48,55-56,71H,27-37,39-40H2,1-26H3,(H,73,77)(H,72,74,78)/b50-38-.
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) (5Z)-2-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 1175.73 g/mol, XLogP of 16.10, 23 rotatable bonds, 3 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-[2,2-bis(methoxymethyl)butanoylamino]-5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[5-(2,2-dimethylbutanoyloxy)-2,2-diethylpentanoyl]amino]-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-4-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 88916498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).