2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid

C32H28N4O7 — CID 73256082

About 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid

2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid (PubChem CID 73256082) has the molecular formula C32H28N4O7 and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid
• PubChem CID: 73256082
• Molecular Formula: C32H28N4O7
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.20
• IUPAC Name: 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid
• SMILES: Cc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N32)cc1
• InChI: InChI=1S/C32H28N4O7/c1-17-10-12-18(13-11-17)28-27-21(19-6-2-4-8-22(19)33-27)16-25-30(40)36(32(43)35(25)28)24-9-5-3-7-20(24)29(39)34-23(31(41)42)14-15-26(37)38/h2-13,23,25,28,33H,14-16H2,1H3,(H,34,39)(H,37,38)(H,41,42)
• InChIKey: HWYKMNYSQUSHGN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 160.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid (CID 73256082) is 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid is Cc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N32)cc1.

What is the InChIKey of 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid?

The InChIKey is HWYKMNYSQUSHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O7/c1-17-10-12-18(13-11-17)28-27-21(19-6-2-4-8-22(19)33-27)16-25-30(40)36(32(43)35(25)28)24-9-5-3-7-20(24)29(39)34-23(31(41)42)14-15-26(37)38/h2-13,23,25,28,33H,14-16H2,1H3,(H,34,39)(H,37,38)(H,41,42).

What are the key properties of 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid?

2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 580.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 73256082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).