1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide

C84H88N18O14 — CID 155146529

IUPAC1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c2n1C/C=C/C(C(/C=C/CNc1c(N)cc(C(N)=O)cc1OCc1ccc(OC)cc1)Nc1c(N)cc(C(N)=O)cc1OCc1ccc(OC)cc1)n1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c21
InChIInChI=1S/C84H88N18O14/c1-9-100-67(33-47(3)97-100)81(107)95-83-93-64-37-55(79(89)105)41-71(115-45-51-19-27-59(111-7)28-20-51)75(64)99(83)32-12-14-66(102-76-65(94-84(102)96-82(108)68-34-48(4)98-101(68)10-2)38-56(80(90)106)42-72(76)116-46-52-21-29-60(112-8)30-22-52)63(92-74-62(86)36-54(78(88)104)40-70(74)114-44-50-17-25-58(110-6)26-18-50)13-11-31-91-73-61(85)35-53(77(87)103)39-69(73)113-43-49-15-23-57(109-5)24-16-49/h11-30,33-42,63,66,91-92H,9-10,31-32,43-46,85-86H2,1-8H3,(H2,87,103)(H2,88,104)(H2,89,105)(H2,90,106)(H,93,95,107)(H,94,96,108)/b13-11+,14-12+
InChIKeyHYMYPAWAFCXOAR-PHEQNACWSA-N
MW1573.74 g/mol
LogP10.80
Rot. Bonds37

About 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide

1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide (PubChem CID 155146529) has the molecular formula C84H88N18O14 and a molecular weight of 1573.74 g/mol. Its IUPAC name is 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide
PubChem CID155146529
Molecular FormulaC84H88N18O14
Molecular Weight1573.74 g/mol
Exact Mass1572.67
IUPAC Name1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c2n1C/C=C/C(C(/C=C/CNc1c(N)cc(C(N)=O)cc1OCc1ccc(OC)cc1)Nc1c(N)cc(C(N)=O)cc1OCc1ccc(OC)cc1)n1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c21
InChIInChI=1S/C84H88N18O14/c1-9-100-67(33-47(3)97-100)81(107)95-83-93-64-37-55(79(89)105)41-71(115-45-51-19-27-59(111-7)28-20-51)75(64)99(83)32-12-14-66(102-76-65(94-84(102)96-82(108)68-34-48(4)98-101(68)10-2)38-56(80(90)106)42-72(76)116-46-52-21-29-60(112-8)30-22-52)63(92-74-62(86)36-54(78(88)104)40-70(74)114-44-50-17-25-58(110-6)26-18-50)13-11-31-91-73-61(85)35-53(77(87)103)39-69(73)113-43-49-15-23-57(109-5)24-16-49/h11-30,33-42,63,66,91-92H,9-10,31-32,43-46,85-86H2,1-8H3,(H2,87,103)(H2,88,104)(H2,89,105)(H2,90,106)(H,93,95,107)(H,94,96,108)/b13-11+,14-12+
InChIKeyHYMYPAWAFCXOAR-PHEQNACWSA-N
XLogP10.80
TPSA451.78 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.74
LogP ≤ 510.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide with MolForge

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Related Compounds

4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid
CID 155146531
2-amino-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide;dihydrobromide
CID 131986658
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-phenylmethoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 175358559
tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]carbamate
CID 164588020
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
CID 170380561
tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
CID 171430656
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986640
1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 146323654
tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate
CID 178003120
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 170571030
1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 167618007

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide (CID 155146529) is 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c2n1C/C=C/C(C(/C=C/CNc1c(N)cc(C(N)=O)cc1OCc1ccc(OC)cc1)Nc1c(N)cc(C(N)=O)cc1OCc1ccc(OC)cc1)n1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c21.
What is the InChIKey of 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide?
The InChIKey is HYMYPAWAFCXOAR-PHEQNACWSA-N. The full InChI is InChI=1S/C84H88N18O14/c1-9-100-67(33-47(3)97-100)81(107)95-83-93-64-37-55(79(89)105)41-71(115-45-51-19-27-59(111-7)28-20-51)75(64)99(83)32-12-14-66(102-76-65(94-84(102)96-82(108)68-34-48(4)98-101(68)10-2)38-56(80(90)106)42-72(76)116-46-52-21-29-60(112-8)30-22-52)63(92-74-62(86)36-54(78(88)104)40-70(74)114-44-50-17-25-58(110-6)26-18-50)13-11-31-91-73-61(85)35-53(77(87)103)39-69(73)113-43-49-15-23-57(109-5)24-16-49/h11-30,33-42,63,66,91-92H,9-10,31-32,43-46,85-86H2,1-8H3,(H2,87,103)(H2,88,104)(H2,89,105)(H2,90,106)(H,93,95,107)(H,94,96,108)/b13-11+,14-12+.
What are the key properties of 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide?
1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide has a molecular weight of 1573.74 g/mol, XLogP of 10.80, 37 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 155146529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).