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

C49H72N16O6S — CID 178003767

IUPACN-[[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
SMILESC=Nc1cc(C=O)cc(OCCCS)c1N(C/C=C/Cn1c(NC)nc2cc(C=O)cc(OC/C=C/Cn3cc(N)cn3)c21)CNC(=O)c1cc(C)nn1CC.CCn1nc(C)cc1C=O.CN.CN.CN
InChIInChI=1S/C39H47N11O5S.C7H10N2O.3CH5N/c1-5-50-33(17-27(2)46-50)38(53)43-26-47(36-31(41-3)18-28(24-51)20-34(36)55-15-10-16-56)11-6-7-13-49-37-32(45-39(49)42-4)19-29(25-52)21-35(37)54-14-9-8-12-48-23-30(40)22-44-48;1-3-9-7(5-10)4-6(2)8-9;3*1-2/h6-9,17-25,56H,3,5,10-16,26,40H2,1-2,4H3,(H,42,45)(H,43,53);4-5H,3H2,1-2H3;3*2H2,1H3/b7-6+,9-8+;;;;
InChIKeyYNFHYPVUBKJCKI-VMFPYHLJSA-N
MW1013.29 g/mol
LogP4.87
Rot. Bonds24

About 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

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 (PubChem CID 178003767) has the molecular formula C49H72N16O6S and a molecular weight of 1013.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID178003767
Molecular FormulaC49H72N16O6S
Molecular Weight1013.29 g/mol
Exact Mass1012.55
IUPAC NameN-[[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
SMILESC=Nc1cc(C=O)cc(OCCCS)c1N(C/C=C/Cn1c(NC)nc2cc(C=O)cc(OC/C=C/Cn3cc(N)cn3)c21)CNC(=O)c1cc(C)nn1CC.CCn1nc(C)cc1C=O.CN.CN.CN
InChIInChI=1S/C39H47N11O5S.C7H10N2O.3CH5N/c1-5-50-33(17-27(2)46-50)38(53)43-26-47(36-31(41-3)18-28(24-51)20-34(36)55-15-10-16-56)11-6-7-13-49-37-32(45-39(49)42-4)19-29(25-52)21-35(37)54-14-9-8-12-48-23-30(40)22-44-48;1-3-9-7(5-10)4-6(2)8-9;3*1-2/h6-9,17-25,56H,3,5,10-16,26,40H2,1-2,4H3,(H,42,45)(H,43,53);4-5H,3H2,1-2H3;3*2H2,1H3/b7-6+,9-8+;;;;
InChIKeyYNFHYPVUBKJCKI-VMFPYHLJSA-N
XLogP4.87
TPSA301.76 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.29
LogP ≤ 54.87
H-Bond Donors ≤ 57
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

4-[2-[[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]amino]-5-carbamoyl-3-(methylideneamino)phenoxy]butanoic acid
CID 171561696
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
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-[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-[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
(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
methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate
CID 178003790
4-[6-carbamoyl-3-[(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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
CID 171561291
tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate
CID 171561689
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
[4-[4-[3-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybutanoylamino]-1-dihydroxyphosphanyl-1-hydroxybutyl]phosphonous acid
CID 171561344
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Nc1cc(C=O)cc(OCCCS)c1N(C/C=C/Cn1c(NC)nc2cc(C=O)cc(OC/C=C/Cn3cc(N)cn3)c21)CNC(=O)c1cc(C)nn1CC.CCn1nc(C)cc1C=O.CN.CN.CN.
What is the InChIKey of 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?
The InChIKey is YNFHYPVUBKJCKI-VMFPYHLJSA-N. The full InChI is InChI=1S/C39H47N11O5S.C7H10N2O.3CH5N/c1-5-50-33(17-27(2)46-50)38(53)43-26-47(36-31(41-3)18-28(24-51)20-34(36)55-15-10-16-56)11-6-7-13-49-37-32(45-39(49)42-4)19-29(25-52)21-35(37)54-14-9-8-12-48-23-30(40)22-44-48;1-3-9-7(5-10)4-6(2)8-9;3*1-2/h6-9,17-25,56H,3,5,10-16,26,40H2,1-2,4H3,(H,42,45)(H,43,53);4-5H,3H2,1-2H3;3*2H2,1H3/b7-6+,9-8+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1013.29 g/mol, XLogP of 4.87, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178003767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).