(Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine

C55H82N14O9 — CID 170571163

IUPAC(Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine
SMILESC=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCCN(C)C3CC3)c21)CNC.CCn1nc(C)cc1C=O.CCn1nc(C)cc1C=O.CN.CN(C)CCC=O.O=C/C=C\C=O
InChIInChI=1S/C31H42N8O4.2C7H10N2O.C5H11NO.C4H4O2.CH5N/c1-33-20-38(28-24(34-2)17-22(30(32)41)18-26(28)42-5)12-6-7-13-39-29-25(36-31(39)35-3)15-21(19-40)16-27(29)43-14-8-11-37(4)23-9-10-23;2*1-3-9-7(5-10)4-6(2)8-9;1-6(2)4-3-5-7;5-3-1-2-4-6;1-2/h6-7,15-19,23,33H,2,8-14,20H2,1,3-5H3,(H2,32,41)(H,35,36);2*4-5H,3H2,1-2H3;5H,3-4H2,1-2H3;1-4H;2H2,1H3/b7-6+;;;;2-1-;
InChIKeyGKBHZXWQIKRSHE-OMZXFILOSA-N
MW1083.35 g/mol
LogP5.13
Rot. Bonds27

About (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine

(Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine (PubChem CID 170571163) has the molecular formula C55H82N14O9 and a molecular weight of 1083.35 g/mol. Its IUPAC name is (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine.

Molecular Properties

Compound Name(Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine
PubChem CID170571163
Molecular FormulaC55H82N14O9
Molecular Weight1083.35 g/mol
Exact Mass1082.64
IUPAC Name(Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine
SMILESC=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCCN(C)C3CC3)c21)CNC.CCn1nc(C)cc1C=O.CCn1nc(C)cc1C=O.CN.CN(C)CCC=O.O=C/C=C\C=O
InChIInChI=1S/C31H42N8O4.2C7H10N2O.C5H11NO.C4H4O2.CH5N/c1-33-20-38(28-24(34-2)17-22(30(32)41)18-26(28)42-5)12-6-7-13-39-29-25(36-31(39)35-3)15-21(19-40)16-27(29)43-14-8-11-37(4)23-9-10-23;2*1-3-9-7(5-10)4-6(2)8-9;1-6(2)4-3-5-7;5-3-1-2-4-6;1-2/h6-7,15-19,23,33H,2,8-14,20H2,1,3-5H3,(H2,32,41)(H,35,36);2*4-5H,3H2,1-2H3;5H,3-4H2,1-2H3;1-4H;2H2,1H3/b7-6+;;;;2-1-;
InChIKeyGKBHZXWQIKRSHE-OMZXFILOSA-N
XLogP5.13
TPSA289.59 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.35
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 178003468
N-[[N-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-(methylideneamino)-6-(3-sulfanylpropoxy)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
CID 178003767
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
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
tert-butyl N-[(E)-1-amino-3-[(E)-4-[3-[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-(methylideneamino)-6-(3-methylsulfanylpropoxy)anilino]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]carbamate
CID 171561574
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
3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
CID 178003088
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
4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine
CID 164587961
1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine
CID 170571076
1-[(E)-4-[7-[2-[4-(but-1-en-2-ylamino)phenyl]ethoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide
CID 178003407
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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine?
The IUPAC name of (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine (CID 170571163) is (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine.
What is the SMILES notation for (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine?
The canonical SMILES for (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine is C=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCCN(C)C3CC3)c21)CNC.CCn1nc(C)cc1C=O.CCn1nc(C)cc1C=O.CN.CN(C)CCC=O.O=C/C=C\C=O.
What is the InChIKey of (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine?
The InChIKey is GKBHZXWQIKRSHE-OMZXFILOSA-N. The full InChI is InChI=1S/C31H42N8O4.2C7H10N2O.C5H11NO.C4H4O2.CH5N/c1-33-20-38(28-24(34-2)17-22(30(32)41)18-26(28)42-5)12-6-7-13-39-29-25(36-31(39)35-3)15-21(19-40)16-27(29)43-14-8-11-37(4)23-9-10-23;2*1-3-9-7(5-10)4-6(2)8-9;1-6(2)4-3-5-7;5-3-1-2-4-6;1-2/h6-7,15-19,23,33H,2,8-14,20H2,1,3-5H3,(H2,32,41)(H,35,36);2*4-5H,3H2,1-2H3;5H,3-4H2,1-2H3;1-4H;2H2,1H3/b7-6+;;;;2-1-;.
What are the key properties of (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine?
(Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine has a molecular weight of 1083.35 g/mol, XLogP of 5.13, 27 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine is sourced from PubChem (CID 170571163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).