4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane

C40H60N6O6 — CID 156882902

IUPAC4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane
SMILESCC.CNC(=O)CCC(C=O)N(C)Cc1c(C#CCCOCCN(CCO)C2CCC(N/C=C(\N)c3ccc(N)c(OC)c3)CC2)cccc1C=O
InChIInChI=1S/C38H54N6O6.C2H6/c1-41-38(48)17-15-33(27-47)43(2)25-34-28(8-6-9-30(34)26-46)7-4-5-21-50-22-19-44(18-20-45)32-13-11-31(12-14-32)42-24-36(40)29-10-16-35(39)37(23-29)49-3;1-2/h6,8-10,16,23-24,26-27,31-33,42,45H,5,11-15,17-22,25,39-40H2,1-3H3,(H,41,48);1-2H3/b36-24-;
InChIKeyUWZQMYFDLSAJHF-PCARWJJXSA-N
MW720.96 g/mol
LogP3.55
Rot. Bonds20

About 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane

4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane (PubChem CID 156882902) has the molecular formula C40H60N6O6 and a molecular weight of 720.96 g/mol. Its IUPAC name is 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane.

Molecular Properties

Compound Name4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane
PubChem CID156882902
Molecular FormulaC40H60N6O6
Molecular Weight720.96 g/mol
Exact Mass720.46
IUPAC Name4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane
SMILESCC.CNC(=O)CCC(C=O)N(C)Cc1c(C#CCCOCCN(CCO)C2CCC(N/C=C(\N)c3ccc(N)c(OC)c3)CC2)cccc1C=O
InChIInChI=1S/C38H54N6O6.C2H6/c1-41-38(48)17-15-33(27-47)43(2)25-34-28(8-6-9-30(34)26-46)7-4-5-21-50-22-19-44(18-20-45)32-13-11-31(12-14-32)42-24-36(40)29-10-16-35(39)37(23-29)49-3;1-2/h6,8-10,16,23-24,26-27,31-33,42,45H,5,11-15,17-22,25,39-40H2,1-3H3,(H,41,48);1-2H3/b36-24-;
InChIKeyUWZQMYFDLSAJHF-PCARWJJXSA-N
XLogP3.55
TPSA172.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane with MolForge

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Related Compounds

4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 167279969
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392
4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921341
4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154689385
4-amino-N-cyclopropyl-3-methoxy-N-(3-methylbutyl)benzamide
CID 104782560
4-amino-N-cyclopentyl-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81440815
2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 170749250
3-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 60510599
4-[cyclopropyl(2-hydroxyethyl)amino]-N-methylbutanamide
CID 63892543
2-[(5-amino-2-methoxyphenyl)methyl-cyclopropylamino]ethanol
CID 54995976
2-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60510266
methyl 2-amino-6-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoate
CID 102860229

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane?
The IUPAC name of 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane (CID 156882902) is 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane.
What is the SMILES notation for 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane?
The canonical SMILES for 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane is CC.CNC(=O)CCC(C=O)N(C)Cc1c(C#CCCOCCN(CCO)C2CCC(N/C=C(\N)c3ccc(N)c(OC)c3)CC2)cccc1C=O.
What is the InChIKey of 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane?
The InChIKey is UWZQMYFDLSAJHF-PCARWJJXSA-N. The full InChI is InChI=1S/C38H54N6O6.C2H6/c1-41-38(48)17-15-33(27-47)43(2)25-34-28(8-6-9-30(34)26-46)7-4-5-21-50-22-19-44(18-20-45)32-13-11-31(12-14-32)42-24-36(40)29-10-16-35(39)37(23-29)49-3;1-2/h6,8-10,16,23-24,26-27,31-33,42,45H,5,11-15,17-22,25,39-40H2,1-3H3,(H,41,48);1-2H3/b36-24-;.
What are the key properties of 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane?
4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane has a molecular weight of 720.96 g/mol, XLogP of 3.55, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane is sourced from PubChem (CID 156882902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).