1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate

C66H78N4O12 — CID 91546106

IUPAC1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate
SMILESCCc1ccc(/C=C2\CCCC(C(=O)/C=C/c3ccc(C)c(OC(=O)C(N)C(C)C)c3)C2=O)cc1OC(=O)C(N)C(C)CC(C)C(N)C(=O)Oc1ccc(C=C2CCCC(C(=O)C=Cc3ccc(OC(=O)C(N)C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C66H78N4O12/c1-9-46-25-18-45(34-48-13-11-15-52(62(48)74)54(72)31-24-44-17-16-39(6)55(35-44)81-64(76)58(68)38(4)5)36-56(46)82-66(78)60(70)41(8)32-40(7)59(69)65(77)80-50-28-21-43(22-29-50)33-47-12-10-14-51(61(47)73)53(71)30-23-42-19-26-49(27-20-42)79-63(75)57(67)37(2)3/h16-31,33-38,40-41,51-52,57-60H,9-15,32,67-70H2,1-8H3/b30-23?,31-24+,47-33?,48-34+
InChIKeyBTUAZEOVNBAAHE-LKGFSSDRSA-N
MW1119.37 g/mol
LogP9.23
Rot. Bonds23

About 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate

1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate (PubChem CID 91546106) has the molecular formula C66H78N4O12 and a molecular weight of 1119.37 g/mol. Its IUPAC name is 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate.

Molecular Properties

Compound Name1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate
PubChem CID91546106
Molecular FormulaC66H78N4O12
Molecular Weight1119.37 g/mol
Exact Mass1118.56
IUPAC Name1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate
SMILESCCc1ccc(/C=C2\CCCC(C(=O)/C=C/c3ccc(C)c(OC(=O)C(N)C(C)C)c3)C2=O)cc1OC(=O)C(N)C(C)CC(C)C(N)C(=O)Oc1ccc(C=C2CCCC(C(=O)C=Cc3ccc(OC(=O)C(N)C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C66H78N4O12/c1-9-46-25-18-45(34-48-13-11-15-52(62(48)74)54(72)31-24-44-17-16-39(6)55(35-44)81-64(76)58(68)38(4)5)36-56(46)82-66(78)60(70)41(8)32-40(7)59(69)65(77)80-50-28-21-43(22-29-50)33-47-12-10-14-51(61(47)73)53(71)30-23-42-19-26-49(27-20-42)79-63(75)57(67)37(2)3/h16-31,33-38,40-41,51-52,57-60H,9-15,32,67-70H2,1-8H3/b30-23?,31-24+,47-33?,48-34+
InChIKeyBTUAZEOVNBAAHE-LKGFSSDRSA-N
XLogP9.23
TPSA277.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.37
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate with MolForge

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Related Compounds

[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 77389618
[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate
CID 46239036
[4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate
CID 123798274
[4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate
CID 66742305
(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one
CID 13468366
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6914209
ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate
CID 59836265
[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10505382
(6E)-2-[(3,4-dimethylphenyl)methyl]-6-[(3-methoxy-4-methylphenyl)methylidene]cyclohexan-1-one
CID 163302819
(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9028959
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-methylbutanoate
CID 25111343
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141

Frequently Asked Questions

What is the IUPAC name of 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate?
The IUPAC name of 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate (CID 91546106) is 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate.
What is the SMILES notation for 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate?
The canonical SMILES for 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate is CCc1ccc(/C=C2\CCCC(C(=O)/C=C/c3ccc(C)c(OC(=O)C(N)C(C)C)c3)C2=O)cc1OC(=O)C(N)C(C)CC(C)C(N)C(=O)Oc1ccc(C=C2CCCC(C(=O)C=Cc3ccc(OC(=O)C(N)C(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate?
The InChIKey is BTUAZEOVNBAAHE-LKGFSSDRSA-N. The full InChI is InChI=1S/C66H78N4O12/c1-9-46-25-18-45(34-48-13-11-15-52(62(48)74)54(72)31-24-44-17-16-39(6)55(35-44)81-64(76)58(68)38(4)5)36-56(46)82-66(78)60(70)41(8)32-40(7)59(69)65(77)80-50-28-21-43(22-29-50)33-47-12-10-14-51(61(47)73)53(71)30-23-42-19-26-49(27-20-42)79-63(75)57(67)37(2)3/h16-31,33-38,40-41,51-52,57-60H,9-15,32,67-70H2,1-8H3/b30-23?,31-24+,47-33?,48-34+.
What are the key properties of 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate?
1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate has a molecular weight of 1119.37 g/mol, XLogP of 9.23, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate is sourced from PubChem (CID 91546106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).