2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid

C46H32N8O14S3 — CID 58722490

IUPAC2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCn1c(=O)c(C(=O)c2cccc(OS(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Nc6ccccc6)nc(Nc6ccccc6C(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C46H32N8O14S3/c1-54-33-19-18-30(37-38(33)36(26-14-5-6-15-27(26)41(37)56)39(42(54)57)40(55)23-10-9-13-25(20-23)68-69(60)61)48-31-21-32(35(71(65,66)67)22-34(31)70(62,63)64)50-46-52-44(47-24-11-3-2-4-12-24)51-45(53-46)49-29-17-8-7-16-28(29)43(58)59/h2-22,48H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H3,47,49,50,51,52,53)
InChIKeyYJYOKZSCRXLUBV-UHFFFAOYSA-N
MW1017.00 g/mol
LogP6.85
Rot. Bonds15

About 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid

2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 58722490) has the molecular formula C46H32N8O14S3 and a molecular weight of 1017.00 g/mol. Its IUPAC name is 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID58722490
Molecular FormulaC46H32N8O14S3
Molecular Weight1017.00 g/mol
Exact Mass1016.12
IUPAC Name2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCn1c(=O)c(C(=O)c2cccc(OS(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Nc6ccccc6)nc(Nc6ccccc6C(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C46H32N8O14S3/c1-54-33-19-18-30(37-38(33)36(26-14-5-6-15-27(26)41(37)56)39(42(54)57)40(55)23-10-9-13-25(20-23)68-69(60)61)48-31-21-32(35(71(65,66)67)22-34(31)70(62,63)64)50-46-52-44(47-24-11-3-2-4-12-24)51-45(53-46)49-29-17-8-7-16-28(29)43(58)59/h2-22,48H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H3,47,49,50,51,52,53)
InChIKeyYJYOKZSCRXLUBV-UHFFFAOYSA-N
XLogP6.85
TPSA335.50 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001017.00
LogP ≤ 56.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 58722490) is 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid is Cn1c(=O)c(C(=O)c2cccc(OS(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Nc6ccccc6)nc(Nc6ccccc6C(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is YJYOKZSCRXLUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N8O14S3/c1-54-33-19-18-30(37-38(33)36(26-14-5-6-15-27(26)41(37)56)39(42(54)57)40(55)23-10-9-13-25(20-23)68-69(60)61)48-31-21-32(35(71(65,66)67)22-34(31)70(62,63)64)50-46-52-44(47-24-11-3-2-4-12-24)51-45(53-46)49-29-17-8-7-16-28(29)43(58)59/h2-22,48H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H3,47,49,50,51,52,53).
What are the key properties of 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid?
2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1017.00 g/mol, XLogP of 6.85, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-anilino-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-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]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58722490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).