(E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid

C42H27N13O2S — CID 102484772

IUPAC(E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(/C=C/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2cc(N)c(N)cc2-7)c2ccccc62)-c2cc(N)c(N)cc2-5)s1)C(=O)O
InChIInChI=1S/C42H27N13O2S/c43-17-19(42(56)57)12-21-9-8-20(58-21)7-5-18-6-10-24-25(11-18)37-51-36(24)52-40-27-14-31(45)30(44)13-26(27)38(54-40)49-34-22-3-1-2-4-23(22)35(48-34)50-39-28-15-32(46)33(47)16-29(28)41(53-37)55-39/h1-16H,44-47H2,(H,56,57)(H2,48,49,50,51,52,53,54,55)/b7-5+,19-12+
InChIKeyMCQJSGYAWWOKBE-OYLIBOFWSA-N
MW777.83 g/mol
LogP7.42
Rot. Bonds4

About (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102484772) has the molecular formula C42H27N13O2S and a molecular weight of 777.83 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102484772
Molecular FormulaC42H27N13O2S
Molecular Weight777.83 g/mol
Exact Mass777.21
IUPAC Name(E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(/C=C/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2cc(N)c(N)cc2-7)c2ccccc62)-c2cc(N)c(N)cc2-5)s1)C(=O)O
InChIInChI=1S/C42H27N13O2S/c43-17-19(42(56)57)12-21-9-8-20(58-21)7-5-18-6-10-24-25(11-18)37-51-36(24)52-40-27-14-31(45)30(44)13-26(27)38(54-40)49-34-22-3-1-2-4-23(22)35(48-34)50-39-28-15-32(46)33(47)16-29(28)41(53-37)55-39/h1-16H,44-47H2,(H,56,57)(H2,48,49,50,51,52,53,54,55)/b7-5+,19-12+
InChIKeyMCQJSGYAWWOKBE-OYLIBOFWSA-N
XLogP7.42
TPSA274.09 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500777.83
LogP ≤ 57.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid (CID 102484772) is (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(/C=C/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2cc(N)c(N)cc2-7)c2ccccc62)-c2cc(N)c(N)cc2-5)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MCQJSGYAWWOKBE-OYLIBOFWSA-N. The full InChI is InChI=1S/C42H27N13O2S/c43-17-19(42(56)57)12-21-9-8-20(58-21)7-5-18-6-10-24-25(11-18)37-51-36(24)52-40-27-14-31(45)30(44)13-26(27)38(54-40)49-34-22-3-1-2-4-23(22)35(48-34)50-39-28-15-32(46)33(47)16-29(28)41(53-37)55-39/h1-16H,44-47H2,(H,56,57)(H2,48,49,50,51,52,53,54,55)/b7-5+,19-12+.
What are the key properties of (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 777.83 g/mol, XLogP of 7.42, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(E)-2-(15,16,33,34-tetraamino-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)ethenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102484772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).