(Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide

C33H32ClN3O4 — CID 93472966

IUPAC(Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
SMILESCc1ccc(NC(=O)/C=C\C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NCc2ccco2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H32ClN3O4/c1-22(2)24-10-16-28(17-11-24)37(31(39)19-18-30(38)36-27-14-6-23(3)7-15-27)32(25-8-12-26(34)13-9-25)33(40)35-21-29-5-4-20-41-29/h4-20,22,32H,21H2,1-3H3,(H,35,40)(H,36,38)/b19-18-/t32-/m1/s1
InChIKeyQPOUZDKDGQBFJQ-RKSGNAQASA-N
MW570.09 g/mol
LogP6.95
Rot. Bonds10

About (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide

(Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide (PubChem CID 93472966) has the molecular formula C33H32ClN3O4 and a molecular weight of 570.09 g/mol. Its IUPAC name is (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
PubChem CID93472966
Molecular FormulaC33H32ClN3O4
Molecular Weight570.09 g/mol
Exact Mass569.21
IUPAC Name(Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
SMILESCc1ccc(NC(=O)/C=C\C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NCc2ccco2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H32ClN3O4/c1-22(2)24-10-16-28(17-11-24)37(31(39)19-18-30(38)36-27-14-6-23(3)7-15-27)32(25-8-12-26(34)13-9-25)33(40)35-21-29-5-4-20-41-29/h4-20,22,32H,21H2,1-3H3,(H,35,40)(H,36,38)/b19-18-/t32-/m1/s1
InChIKeyQPOUZDKDGQBFJQ-RKSGNAQASA-N
XLogP6.95
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide with MolForge

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Related Compounds

(Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
CID 93472964
(Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide
CID 98361542
N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide
CID 3215302
N-(furan-2-ylmethyl)-2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-4-ylacetamide
CID 3216723
N-[2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]-2,4-dimethyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide
CID 3215380
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 3206316
N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3,5-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25316657
N-(furan-2-ylmethyl)-3-(4-propan-2-ylanilino)propanamide
CID 109018491
N-[2-(4-acetamido-N-[(1R)-1-(2-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide
CID 92533739
N-[2-(N-[(1R)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-methoxyanilino)-2-oxoethyl]furan-2-carboxamide
CID 25314664
N-[2-(N-[2-(furan-2-ylmethylamino)-2-oxo-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
CID 3215519

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide?
The IUPAC name of (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide (CID 93472966) is (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide.
What is the SMILES notation for (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide?
The canonical SMILES for (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide is Cc1ccc(NC(=O)/C=C\C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NCc2ccco2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide?
The InChIKey is QPOUZDKDGQBFJQ-RKSGNAQASA-N. The full InChI is InChI=1S/C33H32ClN3O4/c1-22(2)24-10-16-28(17-11-24)37(31(39)19-18-30(38)36-27-14-6-23(3)7-15-27)32(25-8-12-26(34)13-9-25)33(40)35-21-29-5-4-20-41-29/h4-20,22,32H,21H2,1-3H3,(H,35,40)(H,36,38)/b19-18-/t32-/m1/s1.
What are the key properties of (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide?
(Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide has a molecular weight of 570.09 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide is sourced from PubChem (CID 93472966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).