tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C34H35Cl2F3N4O5S — CID 139581990

IUPACtert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)OC(C)(C)C)C4C3)s2)cc1Cl
InChIInChI=1S/C34H35Cl2F3N4O5S/c1-6-47-30(45)18(2)12-23-24(35)14-21(15-25(23)36)28(44)41-31-40-27(19-8-7-9-22(13-19)34(37,38)39)29(49-31)42-16-20-10-11-43(26(20)17-42)32(46)48-33(3,4)5/h7-9,12-15,20,26H,6,10-11,16-17H2,1-5H3,(H,40,41,44)/b18-12+
InChIKeyPCJBUMDANWRWQZ-LDADJPATSA-N
MW739.64 g/mol
LogP8.80
Rot. Bonds7

About tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 139581990) has the molecular formula C34H35Cl2F3N4O5S and a molecular weight of 739.64 g/mol. Its IUPAC name is tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID139581990
Molecular FormulaC34H35Cl2F3N4O5S
Molecular Weight739.64 g/mol
Exact Mass738.17
IUPAC Nametert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)OC(C)(C)C)C4C3)s2)cc1Cl
InChIInChI=1S/C34H35Cl2F3N4O5S/c1-6-47-30(45)18(2)12-23-24(35)14-21(15-25(23)36)28(44)41-31-40-27(19-8-7-9-22(13-19)34(37,38)39)29(49-31)42-16-20-10-11-43(26(20)17-42)32(46)48-33(3,4)5/h7-9,12-15,20,26H,6,10-11,16-17H2,1-5H3,(H,40,41,44)/b18-12+
InChIKeyPCJBUMDANWRWQZ-LDADJPATSA-N
XLogP8.80
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.64
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 139581990) is tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)OC(C)(C)C)C4C3)s2)cc1Cl.
What is the InChIKey of tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is PCJBUMDANWRWQZ-LDADJPATSA-N. The full InChI is InChI=1S/C34H35Cl2F3N4O5S/c1-6-47-30(45)18(2)12-23-24(35)14-21(15-25(23)36)28(44)41-31-40-27(19-8-7-9-22(13-19)34(37,38)39)29(49-31)42-16-20-10-11-43(26(20)17-42)32(46)48-33(3,4)5/h7-9,12-15,20,26H,6,10-11,16-17H2,1-5H3,(H,40,41,44)/b18-12+.
What are the key properties of tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 739.64 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 139581990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).