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

C34H31N5O4 — CID 174364413

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 Name: N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
• PubChem CID: 174364413
• Molecular Formula: C34H31N5O4
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
• SMILES: C[C@@H](NC(=O)c1ccccc1CNC(=O)C(=O)NCC/C=C/C(=O)Nc1cccc(C#N)c1)c1cccc2ccccc12
• InChI: 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
• InChIKey: KNPVBVAUFRVXTK-RNHOGLEHSA-N
• XLogP: 4.52
• TPSA: 140.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'}

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).