6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid

C56H62N12O16S4 — CID 10171039

IUPAC6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-3
InChIInChI=1S/C56H62N12O16S4/c69-45(70)13-5-1-9-25-57-85(77,78)33-17-21-37-41(29-33)53-61-49(37)66-54-43-31-35(87(81,82)59-27-11-3-7-15-47(73)74)19-23-39(43)51(63-54)68-56-44-32-36(88(83,84)60-28-12-4-8-16-48(75)76)20-24-40(44)52(64-56)67-55-42-30-34(18-22-38(42)50(62-55)65-53)86(79,80)58-26-10-2-6-14-46(71)72/h17-24,29-32,57-60H,1-16,25-28H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,61,62,63,64,65,66,67,68)
InChIKeyPGOIGLRNGLSCAO-UHFFFAOYSA-N
MW1287.45 g/mol
LogP6.56
Rot. Bonds32

About 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid

6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid (PubChem CID 10171039) has the molecular formula C56H62N12O16S4 and a molecular weight of 1287.45 g/mol. Its IUPAC name is 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid
PubChem CID10171039
Molecular FormulaC56H62N12O16S4
Molecular Weight1287.45 g/mol
Exact Mass1286.33
IUPAC Name6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-3
InChIInChI=1S/C56H62N12O16S4/c69-45(70)13-5-1-9-25-57-85(77,78)33-17-21-37-41(29-33)53-61-49(37)66-54-43-31-35(87(81,82)59-27-11-3-7-15-47(73)74)19-23-39(43)51(63-54)68-56-44-32-36(88(83,84)60-28-12-4-8-16-48(75)76)20-24-40(44)52(64-56)67-55-42-30-34(18-22-38(42)50(62-55)65-53)86(79,80)58-26-10-2-6-14-46(71)72/h17-24,29-32,57-60H,1-16,25-28H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,61,62,63,64,65,66,67,68)
InChIKeyPGOIGLRNGLSCAO-UHFFFAOYSA-N
XLogP6.56
TPSA442.80 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.45
LogP ≤ 56.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid with MolForge

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Related Compounds

6-N,15-N,24-N-tris[3-(dimethylamino)propyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide
CID 135518460
6-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid
CID 136722441
6-(15,24,33-trisulfo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)hex-5-ynoic acid
CID 135497894
tetraazanium;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetrasulfonate
CID 137286294
4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 100820374
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid
CID 10033046
6-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]hexanoic acid
CID 7573837
iron(4+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-6,15,24,34-tetracarboxylate
CID 11963749
3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
CID 2146033
7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
CID 43241563

Frequently Asked Questions

What is the IUPAC name of 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid?
The IUPAC name of 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid (CID 10171039) is 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid is O=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-3.
What is the InChIKey of 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid?
The InChIKey is PGOIGLRNGLSCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N12O16S4/c69-45(70)13-5-1-9-25-57-85(77,78)33-17-21-37-41(29-33)53-61-49(37)66-54-43-31-35(87(81,82)59-27-11-3-7-15-47(73)74)19-23-39(43)51(63-54)68-56-44-32-36(88(83,84)60-28-12-4-8-16-48(75)76)20-24-40(44)52(64-56)67-55-42-30-34(18-22-38(42)50(62-55)65-53)86(79,80)58-26-10-2-6-14-46(71)72/h17-24,29-32,57-60H,1-16,25-28H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,61,62,63,64,65,66,67,68).
What are the key properties of 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid?
6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid has a molecular weight of 1287.45 g/mol, XLogP of 6.56, 32 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 10171039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).