2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide

C59H66N10O11 — CID 142811964

IUPAC2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide
SMILESCc1ccc(NC(=O)c2oc3cccc(C(=O)N(C)C)c3c2NC(=O)C2CCC(N3CC(c4cc(NC(=O)c5oc6cccc(C(=O)N(C)C)c6c5NC(=O)CC5CCC(N6CCOCC6=O)CC5)ncc4C)CC3=O)CC2)nc1
InChIInChI=1S/C59H66N10O11/c1-32-13-22-44(60-28-32)62-56(74)54-52(50-40(59(77)67(5)6)10-8-12-43(50)80-54)65-55(73)35-16-20-38(21-17-35)69-30-36(26-47(69)71)41-27-45(61-29-33(41)2)63-57(75)53-51(49-39(58(76)66(3)4)9-7-11-42(49)79-53)64-46(70)25-34-14-18-37(19-15-34)68-23-24-78-31-48(68)72/h7-13,22,27-29,34-38H,14-21,23-26,30-31H2,1-6H3,(H,64,70)(H,65,73)(H,60,62,74)(H,61,63,75)
InChIKeyVJROHRYGSXYIIM-UHFFFAOYSA-N
MW1091.24 g/mol
LogP7.75
Rot. Bonds14

About 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide

2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide (PubChem CID 142811964) has the molecular formula C59H66N10O11 and a molecular weight of 1091.24 g/mol. Its IUPAC name is 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide
PubChem CID142811964
Molecular FormulaC59H66N10O11
Molecular Weight1091.24 g/mol
Exact Mass1090.49
IUPAC Name2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide
SMILESCc1ccc(NC(=O)c2oc3cccc(C(=O)N(C)C)c3c2NC(=O)C2CCC(N3CC(c4cc(NC(=O)c5oc6cccc(C(=O)N(C)C)c6c5NC(=O)CC5CCC(N6CCOCC6=O)CC5)ncc4C)CC3=O)CC2)nc1
InChIInChI=1S/C59H66N10O11/c1-32-13-22-44(60-28-32)62-56(74)54-52(50-40(59(77)67(5)6)10-8-12-43(50)80-54)65-55(73)35-16-20-38(21-17-35)69-30-36(26-47(69)71)41-27-45(61-29-33(41)2)63-57(75)53-51(49-39(58(76)66(3)4)9-7-11-42(49)79-53)64-46(70)25-34-14-18-37(19-15-34)68-23-24-78-31-48(68)72/h7-13,22,27-29,34-38H,14-21,23-26,30-31H2,1-6H3,(H,64,70)(H,65,73)(H,60,62,74)(H,61,63,75)
InChIKeyVJROHRYGSXYIIM-UHFFFAOYSA-N
XLogP7.75
TPSA258.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.24
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

MS159 Negative Control 2
CID 164946938
2-[[2-[4-[4-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 153555638
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 168322050
4-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-2-(propan-2-ylamino)benzamide
CID 171345173
N-[4-[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]phenyl]furo[3,2-b]pyridine-2-carboxamide
CID 177374621
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylcarbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-2-carboxamide
CID 177644373
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentylcarbamoyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-2-carboxamide
CID 177645604
3-(3-Methoxy-1,2-oxazol-5-YL)-N-{2-[4-(pyridin-2-YL)piperazine-1-carbonyl]-1-benzofuran-3-YL}propanamide
CID 22511004
5-fluoro-N-(5-methyl-2-pyridinyl)-3-[[4-(3-oxomorpholin-4-yl)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide
CID 57633331
5-fluoro-N-(5-methyl-2-pyridinyl)-3-[[4-(3-oxomorpholin-4-yl)cyclohexyl]methylamino]furo[3,2-b]pyridine-2-carboxamide
CID 142922404
2-[[2-[2-methoxy-4-[4-[6-[[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 153555668
2-(4-Fluorophenyl)-N-{2-[4-(pyridin-2-YL)piperazine-1-carbonyl]-1-benzofuran-3-YL}acetamide
CID 20925814

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide?
The IUPAC name of 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide (CID 142811964) is 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide?
The canonical SMILES for 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide is Cc1ccc(NC(=O)c2oc3cccc(C(=O)N(C)C)c3c2NC(=O)C2CCC(N3CC(c4cc(NC(=O)c5oc6cccc(C(=O)N(C)C)c6c5NC(=O)CC5CCC(N6CCOCC6=O)CC5)ncc4C)CC3=O)CC2)nc1.
What is the InChIKey of 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide?
The InChIKey is VJROHRYGSXYIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N10O11/c1-32-13-22-44(60-28-32)62-56(74)54-52(50-40(59(77)67(5)6)10-8-12-43(50)80-54)65-55(73)35-16-20-38(21-17-35)69-30-36(26-47(69)71)41-27-45(61-29-33(41)2)63-57(75)53-51(49-39(58(76)66(3)4)9-7-11-42(49)79-53)64-46(70)25-34-14-18-37(19-15-34)68-23-24-78-31-48(68)72/h7-13,22,27-29,34-38H,14-21,23-26,30-31H2,1-6H3,(H,64,70)(H,65,73)(H,60,62,74)(H,61,63,75).
What are the key properties of 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide?
2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide has a molecular weight of 1091.24 g/mol, XLogP of 7.75, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[1-[4-[[4-(dimethylcarbamoyl)-2-[(5-methyl-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-5-oxopyrrolidin-3-yl]-5-methyl-2-pyridinyl]-4-N,4-N-dimethyl-3-[[2-[4-(3-oxomorpholin-4-yl)cyclohexyl]acetyl]amino]-1-benzofuran-2,4-dicarboxamide is sourced from PubChem (CID 142811964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).