2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid

C47H31N7O17S3 — CID 121384719

IUPAC2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Nc6ccccc6C(=O)O)nc(Oc6cccc(C(=O)O)c6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C47H31N7O17S3/c1-54-33-17-16-30(37-38(33)36(26-12-2-3-13-27(26)41(37)56)39(42(54)57)40(55)22-8-7-11-25(19-22)72(62,63)64)48-31-20-32(35(74(68,69)70)21-34(31)73(65,66)67)50-46-51-45(49-29-15-5-4-14-28(29)44(60)61)52-47(53-46)71-24-10-6-9-23(18-24)43(58)59/h2-21,48H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,49,50,51,52,53)
InChIKeyGLOILNWPYRTUDC-UHFFFAOYSA-N
MW1062.00 g/mol
LogP6.33
Rot. Bonds15

About 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid

2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 121384719) has the molecular formula C47H31N7O17S3 and a molecular weight of 1062.00 g/mol. Its IUPAC name is 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID121384719
Molecular FormulaC47H31N7O17S3
Molecular Weight1062.00 g/mol
Exact Mass1061.09
IUPAC Name2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Nc6ccccc6C(=O)O)nc(Oc6cccc(C(=O)O)c6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C47H31N7O17S3/c1-54-33-17-16-30(37-38(33)36(26-12-2-3-13-27(26)41(37)56)39(42(54)57)40(55)22-8-7-11-25(19-22)72(62,63)64)48-31-20-32(35(74(68,69)70)21-34(31)73(65,66)67)50-46-51-45(49-29-15-5-4-14-28(29)44(60)61)52-47(53-46)71-24-10-6-9-23(18-24)43(58)59/h2-21,48H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,49,50,51,52,53)
InChIKeyGLOILNWPYRTUDC-UHFFFAOYSA-N
XLogP6.33
TPSA377.84 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001062.00
LogP ≤ 56.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[[4-(3-carboxyphenoxy)-6-[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]-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-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 121384719) is 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid is Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Nc6ccccc6C(=O)O)nc(Oc6cccc(C(=O)O)c6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is GLOILNWPYRTUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N7O17S3/c1-54-33-17-16-30(37-38(33)36(26-12-2-3-13-27(26)41(37)56)39(42(54)57)40(55)22-8-7-11-25(19-22)72(62,63)64)48-31-20-32(35(74(68,69)70)21-34(31)73(65,66)67)50-46-51-45(49-29-15-5-4-14-28(29)44(60)61)52-47(53-46)71-24-10-6-9-23(18-24)43(58)59/h2-21,48H,1H3,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,49,50,51,52,53).
What are the key properties of 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid?
2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1062.00 g/mol, XLogP of 6.33, 15 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-carboxyphenoxy)-6-[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]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 121384719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).