N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide

C34H31N5O4 — CID 174364413

IUPACN-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
SMILESC[C@@H](NC(=O)c1ccccc1CNC(=O)C(=O)NCC/C=C/C(=O)Nc1cccc(C#N)c1)c1cccc2ccccc12
InChIInChI=1S/C34H31N5O4/c1-23(28-17-9-13-25-11-2-4-15-29(25)28)38-32(41)30-16-5-3-12-26(30)22-37-34(43)33(42)36-19-7-6-18-31(40)39-27-14-8-10-24(20-27)21-35/h2-6,8-18,20,23H,7,19,22H2,1H3,(H,36,42)(H,37,43)(H,38,41)(H,39,40)/b18-6+/t23-/m1/s1
InChIKeyKNPVBVAUFRVXTK-RNHOGLEHSA-N
MW573.65 g/mol
LogP4.52
Rot. Bonds10

About N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide

N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide (PubChem CID 174364413) has the molecular formula C34H31N5O4 and a molecular weight of 573.65 g/mol. Its IUPAC name is N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide.

Molecular Properties

Compound NameN-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
PubChem CID174364413
Molecular FormulaC34H31N5O4
Molecular Weight573.65 g/mol
Exact Mass573.24
IUPAC NameN-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
SMILESC[C@@H](NC(=O)c1ccccc1CNC(=O)C(=O)NCC/C=C/C(=O)Nc1cccc(C#N)c1)c1cccc2ccccc12
InChIInChI=1S/C34H31N5O4/c1-23(28-17-9-13-25-11-2-4-15-29(25)28)38-32(41)30-16-5-3-12-26(30)22-37-34(43)33(42)36-19-7-6-18-31(40)39-27-14-8-10-24(20-27)21-35/h2-6,8-18,20,23H,7,19,22H2,1H3,(H,36,42)(H,37,43)(H,38,41)(H,39,40)/b18-6+/t23-/m1/s1
InChIKeyKNPVBVAUFRVXTK-RNHOGLEHSA-N
XLogP4.52
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-5-(dimethylamino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364412
N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
CID 171821949
N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide
CID 171822396
N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
CID 171822344
2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
CID 171821660
4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
CID 10344965
2-[[[2-hydroxy-2-[[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]propanoyl]amino]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 171822397
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
N-(3-cyanophenyl)-3-naphthalen-1-ylprop-2-enamide
CID 681397
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-(3-cyanophenyl)-5-naphthalen-1-yl-4-oxo-2-propan-2-ylpentanamide
CID 177088760

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide?
The IUPAC name of N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide (CID 174364413) is N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide.
What is the SMILES notation for N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide?
The canonical SMILES for N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide is C[C@@H](NC(=O)c1ccccc1CNC(=O)C(=O)NCC/C=C/C(=O)Nc1cccc(C#N)c1)c1cccc2ccccc12.
What is the InChIKey of N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide?
The InChIKey is KNPVBVAUFRVXTK-RNHOGLEHSA-N. The full InChI is InChI=1S/C34H31N5O4/c1-23(28-17-9-13-25-11-2-4-15-29(25)28)38-32(41)30-16-5-3-12-26(30)22-37-34(43)33(42)36-19-7-6-18-31(40)39-27-14-8-10-24(20-27)21-35/h2-6,8-18,20,23H,7,19,22H2,1H3,(H,36,42)(H,37,43)(H,38,41)(H,39,40)/b18-6+/t23-/m1/s1.
What are the key properties of N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide?
N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide has a molecular weight of 573.65 g/mol, XLogP of 4.52, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide is sourced from PubChem (CID 174364413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).