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

C46H55N15O8 — CID 171561696

IUPAC4-[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
SMILESC=Nc1cc(C(N)=O)cc(OCCCC(=O)O)c1N(C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(N)cn3)c21)CNC(=O)c1cc(C)nn1CC
InChIInChI=1S/C46H55N15O8/c1-6-60-35(19-28(3)55-60)44(66)51-27-57(40-33(50-5)21-30(42(48)64)23-37(40)69-18-12-13-39(62)63)14-8-9-16-59-41-34(53-46(59)54-45(67)36-20-29(4)56-61(36)7-2)22-31(43(49)65)24-38(41)68-17-11-10-15-58-26-32(47)25-52-58/h8-11,19-26H,5-7,12-18,27,47H2,1-4H3,(H2,48,64)(H2,49,65)(H,51,66)(H,62,63)(H,53,54,67)/b9-8+,11-10+
InChIKeyWBKHWVVZTFXMQC-BNFZFUHLSA-N
MW946.04 g/mol
LogP3.98
Rot. Bonds25

About 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

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 (PubChem CID 171561696) has the molecular formula C46H55N15O8 and a molecular weight of 946.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID171561696
Molecular FormulaC46H55N15O8
Molecular Weight946.04 g/mol
Exact Mass945.44
IUPAC Name4-[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
SMILESC=Nc1cc(C(N)=O)cc(OCCCC(=O)O)c1N(C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(N)cn3)c21)CNC(=O)c1cc(C)nn1CC
InChIInChI=1S/C46H55N15O8/c1-6-60-35(19-28(3)55-60)44(66)51-27-57(40-33(50-5)21-30(42(48)64)23-37(40)69-18-12-13-39(62)63)14-8-9-16-59-41-34(53-46(59)54-45(67)36-20-29(4)56-61(36)7-2)22-31(43(49)65)24-38(41)68-17-11-10-15-58-26-32(47)25-52-58/h8-11,19-26H,5-7,12-18,27,47H2,1-4H3,(H2,48,64)(H2,49,65)(H,51,66)(H,62,63)(H,53,54,67)/b9-8+,11-10+
InChIKeyWBKHWVVZTFXMQC-BNFZFUHLSA-N
XLogP3.98
TPSA313.04 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.04
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
CID 155786973
3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid
CID 171561683
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
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
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
3-[[(E)-1-amino-3-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]-methylamino]propanoic acid
CID 178003607
8-[4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid
CID 170007470
4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
CID 155786940
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Nc1cc(C(N)=O)cc(OCCCC(=O)O)c1N(C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(N)cn3)c21)CNC(=O)c1cc(C)nn1CC.
What is the InChIKey of 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?
The InChIKey is WBKHWVVZTFXMQC-BNFZFUHLSA-N. The full InChI is InChI=1S/C46H55N15O8/c1-6-60-35(19-28(3)55-60)44(66)51-27-57(40-33(50-5)21-30(42(48)64)23-37(40)69-18-12-13-39(62)63)14-8-9-16-59-41-34(53-46(59)54-45(67)36-20-29(4)56-61(36)7-2)22-31(43(49)65)24-38(41)68-17-11-10-15-58-26-32(47)25-52-58/h8-11,19-26H,5-7,12-18,27,47H2,1-4H3,(H2,48,64)(H2,49,65)(H,51,66)(H,62,63)(H,53,54,67)/b9-8+,11-10+.
What are the key properties of 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?
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 has a molecular weight of 946.04 g/mol, XLogP of 3.98, 25 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171561696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).