ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide

C52H75N5O10 — CID 143754435

IUPACethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide
SMILESC/C=C(/C)CCNC=O.C/C=N/c1ccc(OC)c(OCc2cc(COc3cc(/N=C/C4C/C(=C\C)CN4C)c(C=O)cc3OC)cc(OCCN(C)C(=O)CCC(=O)OC)c2)c1.CC.CC
InChIInChI=1S/C41H50N4O9.C7H13NO.2C2H6/c1-8-28-17-33(45(4)24-28)23-43-35-22-39(37(50-6)20-31(35)25-46)54-27-30-16-29(26-53-38-21-32(42-9-2)10-11-36(38)49-5)18-34(19-30)52-15-14-44(3)40(47)12-13-41(48)51-7;1-3-7(2)4-5-8-6-9;2*1-2/h8-11,16,18-23,25,33H,12-15,17,24,26-27H2,1-7H3;3,6H,4-5H2,1-2H3,(H,8,9);2*1-2H3/b28-8+,42-9+,43-23+;7-3-;;
InChIKeyUQWLLTAAVJSGPI-XGMVQNIDSA-N
MW930.20 g/mol
LogP9.68
Rot. Bonds23

About ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide

ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide (PubChem CID 143754435) has the molecular formula C52H75N5O10 and a molecular weight of 930.20 g/mol. Its IUPAC name is ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide.

Molecular Properties

Compound Nameethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide
PubChem CID143754435
Molecular FormulaC52H75N5O10
Molecular Weight930.20 g/mol
Exact Mass929.55
IUPAC Nameethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide
SMILESC/C=C(/C)CCNC=O.C/C=N/c1ccc(OC)c(OCc2cc(COc3cc(/N=C/C4C/C(=C\C)CN4C)c(C=O)cc3OC)cc(OCCN(C)C(=O)CCC(=O)OC)c2)c1.CC.CC
InChIInChI=1S/C41H50N4O9.C7H13NO.2C2H6/c1-8-28-17-33(45(4)24-28)23-43-35-22-39(37(50-6)20-31(35)25-46)54-27-30-16-29(26-53-38-21-32(42-9-2)10-11-36(38)49-5)18-34(19-30)52-15-14-44(3)40(47)12-13-41(48)51-7;1-3-7(2)4-5-8-6-9;2*1-2/h8-11,16,18-23,25,33H,12-15,17,24,26-27H2,1-7H3;3,6H,4-5H2,1-2H3,(H,8,9);2*1-2H3/b28-8+,42-9+,43-23+;7-3-;;
InChIKeyUQWLLTAAVJSGPI-XGMVQNIDSA-N
XLogP9.68
TPSA166.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.20
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide?
The IUPAC name of ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide (CID 143754435) is ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide.
What is the SMILES notation for ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide?
The canonical SMILES for ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide is C/C=C(/C)CCNC=O.C/C=N/c1ccc(OC)c(OCc2cc(COc3cc(/N=C/C4C/C(=C\C)CN4C)c(C=O)cc3OC)cc(OCCN(C)C(=O)CCC(=O)OC)c2)c1.CC.CC.
What is the InChIKey of ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide?
The InChIKey is UQWLLTAAVJSGPI-XGMVQNIDSA-N. The full InChI is InChI=1S/C41H50N4O9.C7H13NO.2C2H6/c1-8-28-17-33(45(4)24-28)23-43-35-22-39(37(50-6)20-31(35)25-46)54-27-30-16-29(26-53-38-21-32(42-9-2)10-11-36(38)49-5)18-34(19-30)52-15-14-44(3)40(47)12-13-41(48)51-7;1-3-7(2)4-5-8-6-9;2*1-2/h8-11,16,18-23,25,33H,12-15,17,24,26-27H2,1-7H3;3,6H,4-5H2,1-2H3,(H,8,9);2*1-2H3/b28-8+,42-9+,43-23+;7-3-;;.
What are the key properties of ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide?
ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide has a molecular weight of 930.20 g/mol, XLogP of 9.68, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[2-[3-[[5-(ethylideneamino)-2-methoxyphenoxy]methyl]-5-[[5-[[(4E)-4-ethylidene-1-methylpyrrolidin-2-yl]methylideneamino]-4-formyl-2-methoxyphenoxy]methyl]phenoxy]ethyl-methylamino]-4-oxobutanoate;N-[(Z)-3-methylpent-3-enyl]formamide is sourced from PubChem (CID 143754435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).