18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C38H59N13O7 — CID 123449832

About 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 123449832) has the molecular formula C38H59N13O7 and a molecular weight of 809.97 g/mol. Its IUPAC name is 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 123449832
• Molecular Formula: C38H59N13O7
• Molecular Weight: 809.97 g/mol
• Exact Mass: 809.47
• IUPAC Name: 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• SMILES: CCCCC(NC(C)=O)C(=O)NC1CCC(=O)NCCC(C(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NCC(Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C38H59N13O7/c1-3-4-11-28(47-23(2)52)35(56)51-30-13-14-32(53)43-17-15-27(33(39)54)49-36(57)29(12-8-16-44-38(40)41)50-37(58)31(18-24-9-6-5-7-10-24)45-21-26(48-34(30)55)19-25-20-42-22-46-25/h5-7,9-10,20,22,26-31,45H,3-4,8,11-19,21H2,1-2H3,(H2,39,54)(H,42,46)(H,43,53)(H,47,52)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H4,40,41,44)
• InChIKey: CHRQLIAQNHXWNK-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 322.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.97
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The IUPAC name of 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 123449832) is 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

What is the SMILES notation for 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The canonical SMILES for 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CCCCC(NC(C)=O)C(=O)NC1CCC(=O)NCCC(C(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NCC(Cc2cnc[nH]2)NC1=O.

What is the InChIKey of 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The InChIKey is CHRQLIAQNHXWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N13O7/c1-3-4-11-28(47-23(2)52)35(56)51-30-13-14-32(53)43-17-15-27(33(39)54)49-36(57)29(12-8-16-44-38(40)41)50-37(58)31(18-24-9-6-5-7-10-24)45-21-26(48-34(30)55)19-25-20-42-22-46-25/h5-7,9-10,20,22,26-31,45H,3-4,8,11-19,21H2,1-2H3,(H2,39,54)(H,42,46)(H,43,53)(H,47,52)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H4,40,41,44).

What are the key properties of 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 809.97 g/mol, XLogP of -2.37, 15 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 123449832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).