propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C28H31N3O5 — CID 126159935

IUPACpropan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)N/N=C/c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)C(C)C)c1
InChIInChI=1S/C28H31N3O5/c1-17(2)25(30-26(32)21-10-6-8-19(5)14-21)27(33)31-29-16-23-12-13-24(36-23)20-9-7-11-22(15-20)28(34)35-18(3)4/h6-18,25H,1-5H3,(H,30,32)(H,31,33)/b29-16+/t25-/m0/s1
InChIKeyDRPGSXHWFSKMGL-OOHCFEELSA-N
MW489.57 g/mol
LogP4.72
Rot. Bonds9

About propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126159935) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126159935
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Namepropan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)N/N=C/c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)C(C)C)c1
InChIInChI=1S/C28H31N3O5/c1-17(2)25(30-26(32)21-10-6-8-19(5)14-21)27(33)31-29-16-23-12-13-24(36-23)20-9-7-11-22(15-20)28(34)35-18(3)4/h6-18,25H,1-5H3,(H,30,32)(H,31,33)/b29-16+/t25-/m0/s1
InChIKeyDRPGSXHWFSKMGL-OOHCFEELSA-N
XLogP4.72
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[5-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126181380
N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 126157843
methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3525795
propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126170880
propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6051742
propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126168529
ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6086441
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126150014
N-[(E)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]oxamide
CID 27059659
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584
methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 17245292

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126159935) is propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is Cc1cccc(C(=O)N[C@H](C(=O)N/N=C/c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)C(C)C)c1.
What is the InChIKey of propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is DRPGSXHWFSKMGL-OOHCFEELSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-17(2)25(30-26(32)21-10-6-8-19(5)14-21)27(33)31-29-16-23-12-13-24(36-23)20-9-7-11-22(15-20)28(34)35-18(3)4/h6-18,25H,1-5H3,(H,30,32)(H,31,33)/b29-16+/t25-/m0/s1.
What are the key properties of propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 489.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126159935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).