2-[[4-(2,5-disulfoanilino)-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

C46H32N8O20S5 — CID 58722488

IUPAC2-[[4-(2,5-disulfoanilino)-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(Nc6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C46H32N8O20S5/c1-54-32-15-14-28(37-38(32)36(24-9-2-3-10-25(24)41(37)56)39(42(54)57)40(55)21-7-6-8-22(17-21)74-75(60)61)47-30-19-31(35(79(71,72)73)20-34(30)78(68,69)70)50-46-52-44(48-27-12-5-4-11-26(27)43(58)59)51-45(53-46)49-29-18-23(76(62,63)64)13-16-33(29)77(65,66)67/h2-20,47H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H3,48,49,50,51,52,53)
InChIKeyBNVAZCFCVPPEJT-UHFFFAOYSA-N
MW1177.13 g/mol
LogP5.34
Rot. Bonds17

About 2-[[4-(2,5-disulfoanilino)-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-(2,5-disulfoanilino)-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 58722488) has the molecular formula C46H32N8O20S5 and a molecular weight of 1177.13 g/mol. Its IUPAC name is 2-[[4-(2,5-disulfoanilino)-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-(2,5-disulfoanilino)-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 CID58722488
Molecular FormulaC46H32N8O20S5
Molecular Weight1177.13 g/mol
Exact Mass1176.03
IUPAC Name2-[[4-(2,5-disulfoanilino)-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(Nc6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C46H32N8O20S5/c1-54-32-15-14-28(37-38(32)36(24-9-2-3-10-25(24)41(37)56)39(42(54)57)40(55)21-7-6-8-22(17-21)74-75(60)61)47-30-19-31(35(79(71,72)73)20-34(30)78(68,69)70)50-46-52-44(48-27-12-5-4-11-26(27)43(58)59)51-45(53-46)49-29-18-23(76(62,63)64)13-16-33(29)77(65,66)67/h2-20,47H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H3,48,49,50,51,52,53)
InChIKeyBNVAZCFCVPPEJT-UHFFFAOYSA-N
XLogP5.34
TPSA444.24 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.13
LogP ≤ 55.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-disulfoanilino)-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-(2,5-disulfoanilino)-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 58722488) is 2-[[4-(2,5-disulfoanilino)-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-(2,5-disulfoanilino)-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-(2,5-disulfoanilino)-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(Nc6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[[4-(2,5-disulfoanilino)-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 BNVAZCFCVPPEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N8O20S5/c1-54-32-15-14-28(37-38(32)36(24-9-2-3-10-25(24)41(37)56)39(42(54)57)40(55)21-7-6-8-22(17-21)74-75(60)61)47-30-19-31(35(79(71,72)73)20-34(30)78(68,69)70)50-46-52-44(48-27-12-5-4-11-26(27)43(58)59)51-45(53-46)49-29-18-23(76(62,63)64)13-16-33(29)77(65,66)67/h2-20,47H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H3,48,49,50,51,52,53).
What are the key properties of 2-[[4-(2,5-disulfoanilino)-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-(2,5-disulfoanilino)-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 1177.13 g/mol, XLogP of 5.34, 17 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-disulfoanilino)-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 58722488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).