5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

C32H36N6O4 — CID 73008084

About 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 73008084) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 73008084
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• SMILES: CNC(=O)c1noc(C(Cc2ccccc2)N(C)C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C=CC(C)(C)N)n1
• InChI: InChI=1S/C32H36N6O4/c1-32(2,33)17-16-27(39)35-25(19-22-14-15-23-12-8-9-13-24(23)18-22)31(41)38(4)26(20-21-10-6-5-7-11-21)30-36-28(37-42-30)29(40)34-3/h5-18,25-26H,19-20,33H2,1-4H3,(H,34,40)(H,35,39)
• InChIKey: DVGGXWHRSNZFMJ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 143.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide (CID 73008084) is 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide is CNC(=O)c1noc(C(Cc2ccccc2)N(C)C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C=CC(C)(C)N)n1.

What is the InChIKey of 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is DVGGXWHRSNZFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-32(2,33)17-16-27(39)35-25(19-22-14-15-23-12-8-9-13-24(23)18-22)31(41)38(4)26(20-21-10-6-5-7-11-21)30-36-28(37-42-30)29(40)34-3/h5-18,25-26H,19-20,33H2,1-4H3,(H,34,40)(H,35,39).

What are the key properties of 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?

5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[2-[(4-amino-4-methylpent-2-enoyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 73008084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).