14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C23H24N4O8 — CID 123317694

About 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 123317694) has the molecular formula C23H24N4O8 and a molecular weight of 484.47 g/mol. Its IUPAC name is 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 123317694
• Molecular Formula: C23H24N4O8
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.16
• IUPAC Name: 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CN(C(=O)CNC=O)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C23H24N4O8/c1-27(20(32)10-24-11-28)21-13-3-5-18(30)15(8-13)14-6-12(2-4-17(14)29)7-16(23(34)35)26-19(31)9-25-22(21)33/h2-6,8,11,16,21,29-30H,7,9-10H2,1H3,(H,24,28)(H,25,33)(H,26,31)(H,34,35)
• InChIKey: FVQVCXQWIYENAQ-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 185.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 123317694) is 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CN(C(=O)CNC=O)C1C(=O)NCC(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is FVQVCXQWIYENAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O8/c1-27(20(32)10-24-11-28)21-13-3-5-18(30)15(8-13)14-6-12(2-4-17(14)29)7-16(23(34)35)26-19(31)9-25-22(21)33/h2-6,8,11,16,21,29-30H,7,9-10H2,1H3,(H,24,28)(H,25,33)(H,26,31)(H,34,35).

What are the key properties of 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 484.47 g/mol, XLogP of -0.75, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(2-formamidoacetyl)-methylamino]-3,18-dihydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 123317694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).