[(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid

C57H62N14O6 — CID 142996026

IUPAC[(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid
SMILESC=C/C(=C\C=C/C)COC(=O)Cc1cncc(-c2cc(-c3cc(CN(C)C)ccn3)c3nc(NC(=O)NCC)[nH]c3c2)c1.CCNC(=O)Nc1nc2c(-c3cc(CNC)ccn3)cc(-c3cncc(CC(=O)O)c3)cc2[nH]1
InChIInChI=1S/C33H37N7O3.C24H25N7O3/c1-6-9-10-22(7-2)21-43-30(41)15-24-13-26(19-34-18-24)25-16-27(28-14-23(11-12-36-28)20-40(4)5)31-29(17-25)37-32(38-31)39-33(42)35-8-3;1-3-27-24(34)31-23-29-20-10-16(17-6-15(8-21(32)33)12-26-13-17)9-18(22(20)30-23)19-7-14(11-25-2)4-5-28-19/h6-7,9-14,16-19H,2,8,15,20-21H2,1,3-5H3,(H3,35,37,38,39,42);4-7,9-10,12-13,25H,3,8,11H2,1-2H3,(H,32,33)(H3,27,29,30,31,34)/b9-6-,22-10+;
InChIKeyJUYZFWKKCCNCAV-CKPKCODWSA-N
MW1039.21 g/mol
LogP8.84
Rot. Bonds20

About [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid

[(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid (PubChem CID 142996026) has the molecular formula C57H62N14O6 and a molecular weight of 1039.21 g/mol. Its IUPAC name is [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name[(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid
PubChem CID142996026
Molecular FormulaC57H62N14O6
Molecular Weight1039.21 g/mol
Exact Mass1038.50
IUPAC Name[(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid
SMILESC=C/C(=C\C=C/C)COC(=O)Cc1cncc(-c2cc(-c3cc(CN(C)C)ccn3)c3nc(NC(=O)NCC)[nH]c3c2)c1.CCNC(=O)Nc1nc2c(-c3cc(CNC)ccn3)cc(-c3cncc(CC(=O)O)c3)cc2[nH]1
InChIInChI=1S/C33H37N7O3.C24H25N7O3/c1-6-9-10-22(7-2)21-43-30(41)15-24-13-26(19-34-18-24)25-16-27(28-14-23(11-12-36-28)20-40(4)5)31-29(17-25)37-32(38-31)39-33(42)35-8-3;1-3-27-24(34)31-23-29-20-10-16(17-6-15(8-21(32)33)12-26-13-17)9-18(22(20)30-23)19-7-14(11-25-2)4-5-28-19/h6-7,9-14,16-19H,2,8,15,20-21H2,1,3-5H3,(H3,35,37,38,39,42);4-7,9-10,12-13,25H,3,8,11H2,1-2H3,(H,32,33)(H3,27,29,30,31,34)/b9-6-,22-10+;
InChIKeyJUYZFWKKCCNCAV-CKPKCODWSA-N
XLogP8.84
TPSA270.05 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001039.21
LogP ≤ 58.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid with MolForge

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Related Compounds

1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 67764910
benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 162098020
1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 88562201
1-[8-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1,4-dihydroquinazolin-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane
CID 143191059
1-ethyl-3-[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 11494578
ethane;ethyl N-[4-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;propane
CID 142995950
1-ethyl-3-(4-phenylmethoxy-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 21366049
1-ethyl-3-(4-imidazo[1,2-a]pyridin-2-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 71232480
ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 88883631
CID 89324885
CID 89324885
1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 44601215
1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 58023218

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid?
The IUPAC name of [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid (CID 142996026) is [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid is C=C/C(=C\C=C/C)COC(=O)Cc1cncc(-c2cc(-c3cc(CN(C)C)ccn3)c3nc(NC(=O)NCC)[nH]c3c2)c1.CCNC(=O)Nc1nc2c(-c3cc(CNC)ccn3)cc(-c3cncc(CC(=O)O)c3)cc2[nH]1.
What is the InChIKey of [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid?
The InChIKey is JUYZFWKKCCNCAV-CKPKCODWSA-N. The full InChI is InChI=1S/C33H37N7O3.C24H25N7O3/c1-6-9-10-22(7-2)21-43-30(41)15-24-13-26(19-34-18-24)25-16-27(28-14-23(11-12-36-28)20-40(4)5)31-29(17-25)37-32(38-31)39-33(42)35-8-3;1-3-27-24(34)31-23-29-20-10-16(17-6-15(8-21(32)33)12-26-13-17)9-18(22(20)30-23)19-7-14(11-25-2)4-5-28-19/h6-7,9-14,16-19H,2,8,15,20-21H2,1,3-5H3,(H3,35,37,38,39,42);4-7,9-10,12-13,25H,3,8,11H2,1-2H3,(H,32,33)(H3,27,29,30,31,34)/b9-6-,22-10+;.
What are the key properties of [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid?
[(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid has a molecular weight of 1039.21 g/mol, XLogP of 8.84, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 142996026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).