2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

C45H57N15O7 — CID 178003604

IUPAC2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
SMILESCC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/CNC(=O)N3CCN(C)CC3)c21
InChIInChI=1S/C45H57N15O7/c1-7-49-33(21-27(3)46)41(63)53-43-51-31-23-29(39(47)61)25-35(66-6)37(31)58(43)14-10-11-15-59-38-32(52-44(59)54-42(64)34-22-28(4)55-60(34)8-2)24-30(40(48)62)26-36(38)67-20-12-9-13-50-45(65)57-18-16-56(5)17-19-57/h9-12,21-26H,7-8,13-20,46H2,1-6H3,(H2,47,61)(H2,48,62)(H,50,65)(H,51,53,63)(H,52,54,64)/b11-10+,12-9+,27-21-,49-33+
InChIKeyVFMWZFQVADLSMW-CVHAPVEUSA-N
MW920.05 g/mol
LogP2.78
Rot. Bonds19

About 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 178003604) has the molecular formula C45H57N15O7 and a molecular weight of 920.05 g/mol. Its IUPAC name is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
PubChem CID178003604
Molecular FormulaC45H57N15O7
Molecular Weight920.05 g/mol
Exact Mass919.46
IUPAC Name2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
SMILESCC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/CNC(=O)N3CCN(C)CC3)c21
InChIInChI=1S/C45H57N15O7/c1-7-49-33(21-27(3)46)41(63)53-43-51-31-23-29(39(47)61)25-35(66-6)37(31)58(43)14-10-11-15-59-38-32(52-44(59)54-42(64)34-22-28(4)55-60(34)8-2)24-30(40(48)62)26-36(38)67-20-12-9-13-50-45(65)57-18-16-56(5)17-19-57/h9-12,21-26H,7-8,13-20,46H2,1-6H3,(H2,47,61)(H2,48,62)(H,50,65)(H,51,53,63)(H,52,54,64)/b11-10+,12-9+,27-21-,49-33+
InChIKeyVFMWZFQVADLSMW-CVHAPVEUSA-N
XLogP2.78
TPSA290.26 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.05
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 178003809
1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 178003866
2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 178003919
2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane
CID 178003787
tert-butyl N-[[2-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazol-4-yl]oxybut-2-enyl]triazol-4-yl]methyl]carbamate
CID 171561347
1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine
CID 171561705
1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171561634
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-piperazin-1-ylbut-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
CID 178003896
1-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171561431
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-piperidin-4-ylbut-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171561474
methyl 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[[(E)-3,4-diamino-2-ethyliminopent-3-enoyl]amino]benzimidazol-4-yl]oxybutanoate
CID 176944740
(Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine
CID 171561362

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (CID 178003604) is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/CNC(=O)N3CCN(C)CC3)c21.
What is the InChIKey of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is VFMWZFQVADLSMW-CVHAPVEUSA-N. The full InChI is InChI=1S/C45H57N15O7/c1-7-49-33(21-27(3)46)41(63)53-43-51-31-23-29(39(47)61)25-35(66-6)37(31)58(43)14-10-11-15-59-38-32(52-44(59)54-42(64)34-22-28(4)55-60(34)8-2)24-30(40(48)62)26-36(38)67-20-12-9-13-50-45(65)57-18-16-56(5)17-19-57/h9-12,21-26H,7-8,13-20,46H2,1-6H3,(H2,47,61)(H2,48,62)(H,50,65)(H,51,53,63)(H,52,54,64)/b11-10+,12-9+,27-21-,49-33+.
What are the key properties of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?
2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 920.05 g/mol, XLogP of 2.78, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 178003604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).