2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol

C25H34N8O6 — CID 145150677

About 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol

2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol (PubChem CID 145150677) has the molecular formula C25H34N8O6 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol.

Molecular Properties

• Compound Name: 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol
• PubChem CID: 145150677
• Molecular Formula: C25H34N8O6
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.26
• IUPAC Name: 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol
• SMILES: Cc1ccc(O)cc1.NC(N)=NCCCC(NC(=O)NCc1nc(C(N)Cc2ccc(O)cc2)no1)C(=O)O
• InChI: InChI=1S/C18H26N8O5.C7H8O/c19-12(8-10-3-5-11(27)6-4-10)15-25-14(31-26-15)9-23-18(30)24-13(16(28)29)2-1-7-22-17(20)21;1-6-2-4-7(8)5-3-6/h3-6,12-13,27H,1-2,7-9,19H2,(H,28,29)(H4,20,21,22)(H2,23,24,30);2-5,8H,1H3
• InChIKey: QSWIVFKMRGYFHH-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 248.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol?

The IUPAC name of 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol (CID 145150677) is 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol.

What is the SMILES notation for 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol?

The canonical SMILES for 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol is Cc1ccc(O)cc1.NC(N)=NCCCC(NC(=O)NCc1nc(C(N)Cc2ccc(O)cc2)no1)C(=O)O.

What is the InChIKey of 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol?

The InChIKey is QSWIVFKMRGYFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O5.C7H8O/c19-12(8-10-3-5-11(27)6-4-10)15-25-14(31-26-15)9-23-18(30)24-13(16(28)29)2-1-7-22-17(20)21;1-6-2-4-7(8)5-3-6/h3-6,12-13,27H,1-2,7-9,19H2,(H,28,29)(H4,20,21,22)(H2,23,24,30);2-5,8H,1H3.

What are the key properties of 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol?

2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol has a molecular weight of 542.60 g/mol, XLogP of 1.02, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol is sourced from PubChem (CID 145150677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).