2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide

C31H44N8O4 — CID 175525675

About 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide

2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide (PubChem CID 175525675) has the molecular formula C31H44N8O4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide
• PubChem CID: 175525675
• Molecular Formula: C31H44N8O4
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.35
• IUPAC Name: 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide
• SMILES: [H]/N=C(\N)CCCC(N)C(=O)NC(Cc1c(C)cc(O)cc1C)C(=O)NC(CCCCN)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C31H44N8O4/c1-19-15-22(40)16-20(2)23(19)18-26(37-29(41)24(33)11-8-13-27(34)35)30(42)36-25(12-6-7-14-32)31-38-28(39-43-31)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-26,40H,6-8,11-14,17-18,32-33H2,1-2H3,(H3,34,35)(H,36,42)(H,37,41)
• InChIKey: WNZWEYMCFQROLV-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 219.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	7
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 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide?

The IUPAC name of 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide (CID 175525675) is 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide.

What is the SMILES notation for 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide?

The canonical SMILES for 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide is [H]/N=C(\N)CCCC(N)C(=O)NC(Cc1c(C)cc(O)cc1C)C(=O)NC(CCCCN)c1nc(Cc2ccccc2)no1.

What is the InChIKey of 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide?

The InChIKey is WNZWEYMCFQROLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O4/c1-19-15-22(40)16-20(2)23(19)18-26(37-29(41)24(33)11-8-13-27(34)35)30(42)36-25(12-6-7-14-32)31-38-28(39-43-31)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-26,40H,6-8,11-14,17-18,32-33H2,1-2H3,(H3,34,35)(H,36,42)(H,37,41).

What are the key properties of 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide?

2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide has a molecular weight of 592.75 g/mol, XLogP of 2.43, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-N-[1-[[5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-6-iminohexanamide is sourced from PubChem (CID 175525675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).