5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide

C28H43N7O5 — CID 158302220

About 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide

5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide (PubChem CID 158302220) has the molecular formula C28H43N7O5 and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide.

Molecular Properties

• Compound Name: 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide
• PubChem CID: 158302220
• Molecular Formula: C28H43N7O5
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.33
• IUPAC Name: 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide
• SMILES: [H]/N=C(\N)CCCCC1NCC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)CNC1=O
• InChI: InChI=1S/C28H43N7O5/c1-17(2)25-22(36)15-31-20(12-8-9-13-23(29)30)27(39)32-16-24(37)33-18(3)26(38)34-21(28(40)35(25)4)14-19-10-6-5-7-11-19/h5-7,10-11,17-18,20-21,25,31H,8-9,12-16H2,1-4H3,(H3,29,30)(H,32,39)(H,33,37)(H,34,38)
• InChIKey: NDHLRUCXQZIZDN-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 186.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide?

The IUPAC name of 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide (CID 158302220) is 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide.

What is the SMILES notation for 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide?

The canonical SMILES for 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide is [H]/N=C(\N)CCCCC1NCC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)CNC1=O.

What is the InChIKey of 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide?

The InChIKey is NDHLRUCXQZIZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O5/c1-17(2)25-22(36)15-31-20(12-8-9-13-23(29)30)27(39)32-16-24(37)33-18(3)26(38)34-21(28(40)35(25)4)14-19-10-6-5-7-11-19/h5-7,10-11,17-18,20-21,25,31H,8-9,12-16H2,1-4H3,(H3,29,30)(H,32,39)(H,33,37)(H,34,38).

What are the key properties of 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide?

5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide has a molecular weight of 557.70 g/mol, XLogP of -0.14, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide is sourced from PubChem (CID 158302220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).