(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

C69H74N6O10 — CID 155054713

IUPAC(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
SMILESCC/C(=C(/c1ccc(OCC(c2cccc(/C(CC)=C(\c3ccc(OCCN(C/C=C/C(=O)O)C(=O)OC(C)(C)C)cc3)c3ccc4[nH]ncc4c3)c2)N(C/C=C/C(=O)OC)C(=O)OC(C)(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C69H74N6O10/c1-10-57(46-18-13-12-14-19-46)64(51-28-34-59-53(41-51)43-70-72-59)47-26-32-56(33-27-47)83-45-61(75(37-17-23-63(78)81-9)67(80)85-69(6,7)8)50-21-15-20-49(40-50)58(11-2)65(52-29-35-60-54(42-52)44-71-73-60)48-24-30-55(31-25-48)82-39-38-74(36-16-22-62(76)77)66(79)84-68(3,4)5/h12-35,40-44,61H,10-11,36-39,45H2,1-9H3,(H,70,72)(H,71,73)(H,76,77)/b22-16+,23-17+,64-57+,65-58+
InChIKeyIJLPFIDKJZJZIM-NVMPONFHSA-N
MW1147.38 g/mol
LogP14.52
Rot. Bonds23

About (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid (PubChem CID 155054713) has the molecular formula C69H74N6O10 and a molecular weight of 1147.38 g/mol. Its IUPAC name is (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
PubChem CID155054713
Molecular FormulaC69H74N6O10
Molecular Weight1147.38 g/mol
Exact Mass1146.55
IUPAC Name(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
SMILESCC/C(=C(/c1ccc(OCC(c2cccc(/C(CC)=C(\c3ccc(OCCN(C/C=C/C(=O)O)C(=O)OC(C)(C)C)cc3)c3ccc4[nH]ncc4c3)c2)N(C/C=C/C(=O)OC)C(=O)OC(C)(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C69H74N6O10/c1-10-57(46-18-13-12-14-19-46)64(51-28-34-59-53(41-51)43-70-72-59)47-26-32-56(33-27-47)83-45-61(75(37-17-23-63(78)81-9)67(80)85-69(6,7)8)50-21-15-20-49(40-50)58(11-2)65(52-29-35-60-54(42-52)44-71-73-60)48-24-30-55(31-25-48)82-39-38-74(36-16-22-62(76)77)66(79)84-68(3,4)5/h12-35,40-44,61H,10-11,36-39,45H2,1-9H3,(H,70,72)(H,71,73)(H,76,77)/b22-16+,23-17+,64-57+,65-58+
InChIKeyIJLPFIDKJZJZIM-NVMPONFHSA-N
XLogP14.52
TPSA198.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.38
LogP ≤ 514.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid (CID 155054713) is (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid is CC/C(=C(/c1ccc(OCC(c2cccc(/C(CC)=C(\c3ccc(OCCN(C/C=C/C(=O)O)C(=O)OC(C)(C)C)cc3)c3ccc4[nH]ncc4c3)c2)N(C/C=C/C(=O)OC)C(=O)OC(C)(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The InChIKey is IJLPFIDKJZJZIM-NVMPONFHSA-N. The full InChI is InChI=1S/C69H74N6O10/c1-10-57(46-18-13-12-14-19-46)64(51-28-34-59-53(41-51)43-70-72-59)47-26-32-56(33-27-47)83-45-61(75(37-17-23-63(78)81-9)67(80)85-69(6,7)8)50-21-15-20-49(40-50)58(11-2)65(52-29-35-60-54(42-52)44-71-73-60)48-24-30-55(31-25-48)82-39-38-74(36-16-22-62(76)77)66(79)84-68(3,4)5/h12-35,40-44,61H,10-11,36-39,45H2,1-9H3,(H,70,72)(H,71,73)(H,76,77)/b22-16+,23-17+,64-57+,65-58+.
What are the key properties of (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid has a molecular weight of 1147.38 g/mol, XLogP of 14.52, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid is sourced from PubChem (CID 155054713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).