2-[[4-(2-carboxyanilino)-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

C47H32N8O16S3 — CID 58722491

IUPAC2-[[4-(2-carboxyanilino)-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(Nc6ccccc6C(=O)O)nc(Nc6ccccc6C(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C47H32N8O16S3/c1-55-33-18-17-30(37-38(33)36(24-11-2-3-12-25(24)41(37)57)39(42(55)58)40(56)22-9-8-10-23(19-22)71-72(63)64)48-31-20-32(35(74(68,69)70)21-34(31)73(65,66)67)51-47-53-45(49-28-15-6-4-13-26(28)43(59)60)52-46(54-47)50-29-16-7-5-14-27(29)44(61)62/h2-21,48H,1H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)(H3,49,50,51,52,53,54)
InChIKeyNEEJJWPRMHNBTN-UHFFFAOYSA-N
MW1061.01 g/mol
LogP6.55
Rot. Bonds16

About 2-[[4-(2-carboxyanilino)-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-(2-carboxyanilino)-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 58722491) has the molecular formula C47H32N8O16S3 and a molecular weight of 1061.01 g/mol. Its IUPAC name is 2-[[4-(2-carboxyanilino)-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-(2-carboxyanilino)-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 CID58722491
Molecular FormulaC47H32N8O16S3
Molecular Weight1061.01 g/mol
Exact Mass1060.11
IUPAC Name2-[[4-(2-carboxyanilino)-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(Nc6ccccc6C(=O)O)nc(Nc6ccccc6C(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C47H32N8O16S3/c1-55-33-18-17-30(37-38(33)36(24-11-2-3-12-25(24)41(37)57)39(42(55)58)40(56)22-9-8-10-23(19-22)71-72(63)64)48-31-20-32(35(74(68,69)70)21-34(31)73(65,66)67)51-47-53-45(49-28-15-6-4-13-26(28)43(59)60)52-46(54-47)50-29-16-7-5-14-27(29)44(61)62/h2-21,48H,1H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)(H3,49,50,51,52,53,54)
InChIKeyNEEJJWPRMHNBTN-UHFFFAOYSA-N
XLogP6.55
TPSA372.80 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.01
LogP ≤ 56.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

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-(2-carboxyanilino)-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-(2-carboxyanilino)-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-(2-carboxyanilino)-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 58722491) is 2-[[4-(2-carboxyanilino)-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-(2-carboxyanilino)-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-(2-carboxyanilino)-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(Nc6ccccc6C(=O)O)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-(2-carboxyanilino)-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 NEEJJWPRMHNBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N8O16S3/c1-55-33-18-17-30(37-38(33)36(24-11-2-3-12-25(24)41(37)57)39(42(55)58)40(56)22-9-8-10-23(19-22)71-72(63)64)48-31-20-32(35(74(68,69)70)21-34(31)73(65,66)67)51-47-53-45(49-28-15-6-4-13-26(28)43(59)60)52-46(54-47)50-29-16-7-5-14-27(29)44(61)62/h2-21,48H,1H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)(H3,49,50,51,52,53,54).
What are the key properties of 2-[[4-(2-carboxyanilino)-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-(2-carboxyanilino)-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 1061.01 g/mol, XLogP of 6.55, 16 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carboxyanilino)-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 58722491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).