[(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C26H40N4O4 — CID 170355423

About [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 170355423) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 170355423
• Molecular Formula: C26H40N4O4
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.30
• IUPAC Name: [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
• SMILES: CCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@H](CC(C)C)NC(=O)O)n2)cc1
• InChI: InChI=1S/C26H40N4O4/c1-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)24-29-23(34-30-24)18-27-25(31)22(17-19(2)3)28-26(32)33/h13-16,19,22,28H,4-12,17-18H2,1-3H3,(H,27,31)(H,32,33)/t22-/m0/s1
• InChIKey: PUVJYYGYPGKJRT-QFIPXVFZSA-N
• XLogP: 5.72
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 170355423) is [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@H](CC(C)C)NC(=O)O)n2)cc1.

What is the InChIKey of [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid?

The InChIKey is PUVJYYGYPGKJRT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)24-29-23(34-30-24)18-27-25(31)22(17-19(2)3)28-26(32)33/h13-16,19,22,28H,4-12,17-18H2,1-3H3,(H,27,31)(H,32,33)/t22-/m0/s1.

What are the key properties of [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid?

[(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 472.63 g/mol, XLogP of 5.72, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 170355423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).