[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate

C35H35N3O8S — CID 155814255

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/C(=O)NCc1ccc(Cn3c(=O)sn(-c4ccccc4)c3=O)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C35H35N3O8S/c1-22-27-15-14-25(7-6-18-35(2)31(46-35)30(27)45-32(22)41)21-44-29(40)17-16-28(39)36-19-23-10-12-24(13-11-23)20-37-33(42)38(47-34(37)43)26-8-4-3-5-9-26/h3-5,7-13,16-17,27,30-31H,1,6,14-15,18-21H2,2H3,(H,36,39)/b17-16+,25-7+/t27-,30-,31-,35+/m0/s1
InChIKeyJXUZLUGWIJYUSL-ITKYZODHSA-N
MW657.75 g/mol
LogP3.58
Rot. Bonds9

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate (PubChem CID 155814255) has the molecular formula C35H35N3O8S and a molecular weight of 657.75 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate
PubChem CID155814255
Molecular FormulaC35H35N3O8S
Molecular Weight657.75 g/mol
Exact Mass657.21
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/C(=O)NCc1ccc(Cn3c(=O)sn(-c4ccccc4)c3=O)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C35H35N3O8S/c1-22-27-15-14-25(7-6-18-35(2)31(46-35)30(27)45-32(22)41)21-44-29(40)17-16-28(39)36-19-23-10-12-24(13-11-23)20-37-33(42)38(47-34(37)43)26-8-4-3-5-9-26/h3-5,7-13,16-17,27,30-31H,1,6,14-15,18-21H2,2H3,(H,36,39)/b17-16+,25-7+/t27-,30-,31-,35+/m0/s1
InChIKeyJXUZLUGWIJYUSL-ITKYZODHSA-N
XLogP3.58
TPSA138.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.75
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

[(1S,2S,4R,7E,11S)-13-hydroxy-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (Z)-4-[[4-[[2-(2-chloroethyl)-3,5-dioxo-1,2,4-thiadiazolidin-4-yl]methyl]phenyl]methylamino]-4-oxobut-2-enoate
CID 166713682
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate
CID 160682963
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 155805748
[(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbamate
CID 86567512
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[10-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]decyl]carbamate
CID 121390733
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 134129970
3-O-[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl] 1-O-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] propanedioate
CID 140938687
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(2-methoxyphenyl)ethyl]carbamate
CID 155807928
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 155811000
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 12-aminododecanoate
CID 87724883
[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate
CID 123837632

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate (CID 155814255) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/C(=O)NCc1ccc(Cn3c(=O)sn(-c4ccccc4)c3=O)cc1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate?
The InChIKey is JXUZLUGWIJYUSL-ITKYZODHSA-N. The full InChI is InChI=1S/C35H35N3O8S/c1-22-27-15-14-25(7-6-18-35(2)31(46-35)30(27)45-32(22)41)21-44-29(40)17-16-28(39)36-19-23-10-12-24(13-11-23)20-37-33(42)38(47-34(37)43)26-8-4-3-5-9-26/h3-5,7-13,16-17,27,30-31H,1,6,14-15,18-21H2,2H3,(H,36,39)/b17-16+,25-7+/t27-,30-,31-,35+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate has a molecular weight of 657.75 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 155814255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).