5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid

C41H27N7O17S3 — CID 136654186

About 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid

5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 136654186) has the molecular formula C41H27N7O17S3 and a molecular weight of 985.90 g/mol. Its IUPAC name is 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 136654186
• Molecular Formula: C41H27N7O17S3
• Molecular Weight: 985.90 g/mol
• Exact Mass: 985.06
• IUPAC Name: 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid
• SMILES: Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Nc6cc(C(=O)O)cc(C(=O)O)c6)nc(=O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C41H27N7O17S3/c1-48-27-10-9-24(31-32(27)30(22-7-2-3-8-23(22)35(31)50)33(36(48)51)34(49)17-5-4-6-21(14-17)66(57,58)59)43-25-15-26(29(68(63,64)65)16-28(25)67(60,61)62)44-40-45-39(46-41(56)47-40)42-20-12-18(37(52)53)11-19(13-20)38(54)55/h2-16,43H,1H3,(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,42,44,45,46,47,56)
• InChIKey: MQRFGAIHJJHXOA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 388.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.90
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid (CID 136654186) is 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid is Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Nc6cc(C(=O)O)cc(C(=O)O)c6)nc(=O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid?

The InChIKey is MQRFGAIHJJHXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N7O17S3/c1-48-27-10-9-24(31-32(27)30(22-7-2-3-8-23(22)35(31)50)33(36(48)51)34(49)17-5-4-6-21(14-17)66(57,58)59)43-25-15-26(29(68(63,64)65)16-28(25)67(60,61)62)44-40-45-39(46-41(56)47-40)42-20-12-18(37(52)53)11-19(13-20)38(54)55/h2-16,43H,1H3,(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,42,44,45,46,47,56).

What are the key properties of 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid?

5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 985.90 g/mol, XLogP of 3.83, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 136654186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).