2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide

C30H42N8O4 — CID 138689446

About 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide

2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide (PubChem CID 138689446) has the molecular formula C30H42N8O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide.

Molecular Properties

• Compound Name: 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide
• PubChem CID: 138689446
• Molecular Formula: C30H42N8O4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.33
• IUPAC Name: 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide
• SMILES: Cc1cc(O)cc(C)c1CC(NC(=O)C(N)CCN=C(N)N)C(=O)CC(CCCN)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C30H42N8O4/c1-18-13-22(39)14-19(2)23(18)17-25(36-28(41)24(32)10-12-35-30(33)34)26(40)16-21(9-6-11-31)29-37-27(38-42-29)15-20-7-4-3-5-8-20/h3-5,7-8,13-14,21,24-25,39H,6,9-12,15-17,31-32H2,1-2H3,(H,36,41)(H4,33,34,35)
• InChIKey: XZFWIGZCSPIMON-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 221.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide?

The IUPAC name of 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide (CID 138689446) is 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide.

What is the SMILES notation for 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide?

The canonical SMILES for 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide is Cc1cc(O)cc(C)c1CC(NC(=O)C(N)CCN=C(N)N)C(=O)CC(CCCN)c1nc(Cc2ccccc2)no1.

What is the InChIKey of 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide?

The InChIKey is XZFWIGZCSPIMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O4/c1-18-13-22(39)14-19(2)23(18)17-25(36-28(41)24(32)10-12-35-30(33)34)26(40)16-21(9-6-11-31)29-37-27(38-42-29)15-20-7-4-3-5-8-20/h3-5,7-8,13-14,21,24-25,39H,6,9-12,15-17,31-32H2,1-2H3,(H,36,41)(H4,33,34,35).

What are the key properties of 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide?

2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide has a molecular weight of 578.72 g/mol, XLogP of 1.48, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[8-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(4-hydroxy-2,6-dimethylphenyl)-3-oxooctan-2-yl]-4-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 138689446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).