methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate

C28H42N6O5 — CID 159659901

About methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate

methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate (PubChem CID 159659901) has the molecular formula C28H42N6O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate
• PubChem CID: 159659901
• Molecular Formula: C28H42N6O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.32
• IUPAC Name: methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(N(C)C(=O)CN(CC(=O)NCCCC(C)C)c2cc(-c3noc(C)n3)ccc2C)CC1
• InChI: InChI=1S/C28H42N6O5/c1-19(2)8-7-13-29-25(35)17-34(24-16-22(10-9-20(24)3)27-30-21(4)39-31-27)18-26(36)32(5)23-11-14-33(15-12-23)28(37)38-6/h9-10,16,19,23H,7-8,11-15,17-18H2,1-6H3,(H,29,35)
• InChIKey: MSQYHTJONXUDJE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 121.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate (CID 159659901) is methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(N(C)C(=O)CN(CC(=O)NCCCC(C)C)c2cc(-c3noc(C)n3)ccc2C)CC1.

What is the InChIKey of methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate?

The InChIKey is MSQYHTJONXUDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O5/c1-19(2)8-7-13-29-25(35)17-34(24-16-22(10-9-20(24)3)27-30-21(4)39-31-27)18-26(36)32(5)23-11-14-33(15-12-23)28(37)38-6/h9-10,16,19,23H,7-8,11-15,17-18H2,1-6H3,(H,29,35).

What are the key properties of methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate?

methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[methyl-[2-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylpentylamino)-2-oxoethyl]anilino]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159659901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).