tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate

C47H60N4O6 — CID 70251644

IUPACtert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(C=CC(=O)OC(C)(C)C)cc3)nc2-c2ccc(C(=O)NC(CO)CO)cc2)cc1
InChIInChI=1S/C47H60N4O6/c1-5-6-7-8-9-10-11-12-13-14-31-48-41(54)29-19-34-15-21-36(22-16-34)43-44(37-25-27-39(28-26-37)46(56)49-40(32-52)33-53)51-45(50-43)38-23-17-35(18-24-38)20-30-42(55)57-47(2,3)4/h15-30,40,52-53H,5-14,31-33H2,1-4H3,(H,48,54)(H,49,56)(H,50,51)
InChIKeyADNKWMQXZDFXAD-UHFFFAOYSA-N
MW777.02 g/mol
LogP8.90
Rot. Bonds22

About tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate

tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate (PubChem CID 70251644) has the molecular formula C47H60N4O6 and a molecular weight of 777.02 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
PubChem CID70251644
Molecular FormulaC47H60N4O6
Molecular Weight777.02 g/mol
Exact Mass776.45
IUPAC Nametert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(C=CC(=O)OC(C)(C)C)cc3)nc2-c2ccc(C(=O)NC(CO)CO)cc2)cc1
InChIInChI=1S/C47H60N4O6/c1-5-6-7-8-9-10-11-12-13-14-31-48-41(54)29-19-34-15-21-36(22-16-34)43-44(37-25-27-39(28-26-37)46(56)49-40(32-52)33-53)51-45(50-43)38-23-17-35(18-24-38)20-30-42(55)57-47(2,3)4/h15-30,40,52-53H,5-14,31-33H2,1-4H3,(H,48,54)(H,49,56)(H,50,51)
InChIKeyADNKWMQXZDFXAD-UHFFFAOYSA-N
XLogP8.90
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.02
LogP ≤ 58.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate (CID 70251644) is tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate is CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(C=CC(=O)OC(C)(C)C)cc3)nc2-c2ccc(C(=O)NC(CO)CO)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The InChIKey is ADNKWMQXZDFXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N4O6/c1-5-6-7-8-9-10-11-12-13-14-31-48-41(54)29-19-34-15-21-36(22-16-34)43-44(37-25-27-39(28-26-37)46(56)49-40(32-52)33-53)51-45(50-43)38-23-17-35(18-24-38)20-30-42(55)57-47(2,3)4/h15-30,40,52-53H,5-14,31-33H2,1-4H3,(H,48,54)(H,49,56)(H,50,51).
What are the key properties of tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate has a molecular weight of 777.02 g/mol, XLogP of 8.90, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 70251644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).