(E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C70H79FN6O9S2 — CID 142370030

IUPAC(E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2cc(C)c(OC)c(/C=C/C(=O)Nc3ccc(S(=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5ccc(F)c(/C=C/C(=O)Nc6ccc(S(=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C70H79FN6O9S2/c1-7-9-37-83-39-41-85-62-27-16-54(17-28-62)58-43-50(3)70(82-6)57(45-58)20-35-69(79)75-60-23-31-64(32-24-60)88(81)47-67-52(5)73-49-77(67)36-12-10-11-13-38-84-40-42-86-61-25-14-53(15-26-61)55-18-33-65(71)56(44-55)19-34-68(78)74-59-21-29-63(30-22-59)87(80)46-66-51(4)72-48-76(66)8-2/h14-35,43-45,48-49H,7-13,36-42,46-47H2,1-6H3,(H,74,78)(H,75,79)/b34-19+,35-20+
InChIKeyPLGGBIOJQDIZML-VNCFPJAQSA-N
MW1231.57 g/mol
LogP14.28
Rot. Bonds34

About (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 142370030) has the molecular formula C70H79FN6O9S2 and a molecular weight of 1231.57 g/mol. Its IUPAC name is (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
PubChem CID142370030
Molecular FormulaC70H79FN6O9S2
Molecular Weight1231.57 g/mol
Exact Mass1230.53
IUPAC Name(E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2cc(C)c(OC)c(/C=C/C(=O)Nc3ccc(S(=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5ccc(F)c(/C=C/C(=O)Nc6ccc(S(=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C70H79FN6O9S2/c1-7-9-37-83-39-41-85-62-27-16-54(17-28-62)58-43-50(3)70(82-6)57(45-58)20-35-69(79)75-60-23-31-64(32-24-60)88(81)47-67-52(5)73-49-77(67)36-12-10-11-13-38-84-40-42-86-61-25-14-53(15-26-61)55-18-33-65(71)56(44-55)19-34-68(78)74-59-21-29-63(30-22-59)87(80)46-66-51(4)72-48-76(66)8-2/h14-35,43-45,48-49H,7-13,36-42,46-47H2,1-6H3,(H,74,78)(H,75,79)/b34-19+,35-20+
InChIKeyPLGGBIOJQDIZML-VNCFPJAQSA-N
XLogP14.28
TPSA174.13 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.57
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 142370030) is (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2cc(C)c(OC)c(/C=C/C(=O)Nc3ccc(S(=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5ccc(F)c(/C=C/C(=O)Nc6ccc(S(=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1.
What is the InChIKey of (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?
The InChIKey is PLGGBIOJQDIZML-VNCFPJAQSA-N. The full InChI is InChI=1S/C70H79FN6O9S2/c1-7-9-37-83-39-41-85-62-27-16-54(17-28-62)58-43-50(3)70(82-6)57(45-58)20-35-69(79)75-60-23-31-64(32-24-60)88(81)47-67-52(5)73-49-77(67)36-12-10-11-13-38-84-40-42-86-61-25-14-53(15-26-61)55-18-33-65(71)56(44-55)19-34-68(78)74-59-21-29-63(30-22-59)87(80)46-66-51(4)72-48-76(66)8-2/h14-35,43-45,48-49H,7-13,36-42,46-47H2,1-6H3,(H,74,78)(H,75,79)/b34-19+,35-20+.
What are the key properties of (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?
(E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 1231.57 g/mol, XLogP of 14.28, 34 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142370030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).