(Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate

C25H31NO6 — CID 71751241

IUPAC(Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate
SMILESO=C(O)/C=C\C(=O)O.[2H]c1c([2H])c([2H])c(C([2H])([2H])C(OC(=O)CC)(c2ccccc2)C(C)CNC)c([2H])c1[2H]
InChIInChI=1S/C21H27NO2.C4H4O4/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18;5-3(6)1-2-4(7)8/h5-14,17,22H,4,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i5D,7D,8D,11D,12D,15D2;
InChIKeyHCQPFYNZJNOOKN-RJBGEAFJSA-N
MW448.57 g/mol
LogP3.65
Rot. Bonds10

About (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate

(Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate (PubChem CID 71751241) has the molecular formula C25H31NO6 and a molecular weight of 448.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate
PubChem CID71751241
Molecular FormulaC25H31NO6
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate
SMILESO=C(O)/C=C\C(=O)O.[2H]c1c([2H])c([2H])c(C([2H])([2H])C(OC(=O)CC)(c2ccccc2)C(C)CNC)c([2H])c1[2H]
InChIInChI=1S/C21H27NO2.C4H4O4/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18;5-3(6)1-2-4(7)8/h5-14,17,22H,4,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i5D,7D,8D,11D,12D,15D2;
InChIKeyHCQPFYNZJNOOKN-RJBGEAFJSA-N
XLogP3.65
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate with MolForge

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Related Compounds

[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate
CID 56845867
[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride
CID 15329
[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;formaldehyde
CID 175270994
[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate
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CID 160872779
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CID 11592628
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CID 53447267
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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate?
The IUPAC name of (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate (CID 71751241) is (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate?
The canonical SMILES for (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate is O=C(O)/C=C\C(=O)O.[2H]c1c([2H])c([2H])c(C([2H])([2H])C(OC(=O)CC)(c2ccccc2)C(C)CNC)c([2H])c1[2H].
What is the InChIKey of (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate?
The InChIKey is HCQPFYNZJNOOKN-RJBGEAFJSA-N. The full InChI is InChI=1S/C21H27NO2.C4H4O4/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18;5-3(6)1-2-4(7)8/h5-14,17,22H,4,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i5D,7D,8D,11D,12D,15D2;.
What are the key properties of (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate?
(Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate has a molecular weight of 448.57 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[1,1-dideuterio-3-methyl-4-(methylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylbutan-2-yl] propanoate is sourced from PubChem (CID 71751241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).