2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde

C48H61N13O9S2 — CID 171520083

IUPAC2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde
SMILESC=C(C)C(=O)OCCSSCCC(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC)nc4cc(C(N)=O)cc(OC)c43)c12.CCn1nc(C)cc1C=O
InChIInChI=1S/C41H51N11O8S2.C7H10N2O/c1-7-52-30(19-25(4)49-52)38(56)48-41-47-29-21-27(37(43)55)23-32(59-15-10-12-45-33(53)11-17-61-62-18-16-60-39(57)24(2)3)35(29)51(41)14-9-8-13-50-34-28(46-40(50)44-5)20-26(36(42)54)22-31(34)58-6;1-3-9-7(5-10)4-6(2)8-9/h8-9,19-23H,2,7,10-18H2,1,3-6H3,(H2,42,54)(H2,43,55)(H,44,46)(H,45,53)(H,47,48,56);4-5H,3H2,1-2H3/b9-8+;
InChIKeyZUISBVIWMHYPQW-HRNDJLQDSA-N
MW1028.23 g/mol
LogP5.47
Rot. Bonds26

About 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde

2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde (PubChem CID 171520083) has the molecular formula C48H61N13O9S2 and a molecular weight of 1028.23 g/mol. Its IUPAC name is 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde
PubChem CID171520083
Molecular FormulaC48H61N13O9S2
Molecular Weight1028.23 g/mol
Exact Mass1027.42
IUPAC Name2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde
SMILESC=C(C)C(=O)OCCSSCCC(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC)nc4cc(C(N)=O)cc(OC)c43)c12.CCn1nc(C)cc1C=O
InChIInChI=1S/C41H51N11O8S2.C7H10N2O/c1-7-52-30(19-25(4)49-52)38(56)48-41-47-29-21-27(37(43)55)23-32(59-15-10-12-45-33(53)11-17-61-62-18-16-60-39(57)24(2)3)35(29)51(41)14-9-8-13-50-34-28(46-40(50)44-5)20-26(36(42)54)22-31(34)58-6;1-3-9-7(5-10)4-6(2)8-9/h8-9,19-23H,2,7,10-18H2,1,3-6H3,(H2,42,54)(H2,43,55)(H,44,46)(H,45,53)(H,47,48,56);4-5H,3H2,1-2H3/b9-8+;
InChIKeyZUISBVIWMHYPQW-HRNDJLQDSA-N
XLogP5.47
TPSA289.52 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.23
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde with MolForge

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Related Compounds

[6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine
CID 171520119
1-[(E)-4-[7-[3-(3-aminopropanoylamino)propoxy]-5-carbamoyl-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 167379883
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
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide
CID 131999927
ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde
CID 145380510
1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
CID 145380535
7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
CID 145380558
1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide
CID 167472572
3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxypropyl dihydrogen phosphite
CID 166139102
1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
CID 178003222
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171520115
1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane
CID 170571193

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde?
The IUPAC name of 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde (CID 171520083) is 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde is C=C(C)C(=O)OCCSSCCC(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC)nc4cc(C(N)=O)cc(OC)c43)c12.CCn1nc(C)cc1C=O.
What is the InChIKey of 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde?
The InChIKey is ZUISBVIWMHYPQW-HRNDJLQDSA-N. The full InChI is InChI=1S/C41H51N11O8S2.C7H10N2O/c1-7-52-30(19-25(4)49-52)38(56)48-41-47-29-21-27(37(43)55)23-32(59-15-10-12-45-33(53)11-17-61-62-18-16-60-39(57)24(2)3)35(29)51(41)14-9-8-13-50-34-28(46-40(50)44-5)20-26(36(42)54)22-31(34)58-6;1-3-9-7(5-10)4-6(2)8-9/h8-9,19-23H,2,7,10-18H2,1,3-6H3,(H2,42,54)(H2,43,55)(H,44,46)(H,45,53)(H,47,48,56);4-5H,3H2,1-2H3/b9-8+;.
What are the key properties of 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde?
2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 1028.23 g/mol, XLogP of 5.47, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-3-oxopropyl]disulfanyl]ethyl 2-methylprop-2-enoate;2-ethyl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 171520083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).