zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid

C44H38N12O16S4Zn+2 — CID 135453036

IUPACzinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)NC(C)C(=O)O)cc41)-c1ccc(S(=O)(=O)NC(C)C(=O)O)cc1-3)c1ccc(S(=O)(=O)NC(C)C(=O)O)cc21)C(=O)O.[Zn+2]
InChIInChI=1S/C44H38N12O16S4.Zn/c1-17(41(57)58)53-73(65,66)21-5-9-25-29(13-21)37-45-33(25)50-38-31-15-23(75(69,70)55-19(3)43(61)62)7-11-27(31)35(47-38)52-40-32-16-24(76(71,72)56-20(4)44(63)64)8-12-28(32)36(48-40)51-39-30-14-22(6-10-26(30)34(46-39)49-37)74(67,68)54-18(2)42(59)60;/h5-20,53-56H,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,45,46,47,48,49,50,51,52);/q;+2
InChIKeyXSLDTIKBPGVUTP-UHFFFAOYSA-N
MW1184.51 g/mol
LogP1.87
Rot. Bonds16

About zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid

zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid (PubChem CID 135453036) has the molecular formula C44H38N12O16S4Zn+2 and a molecular weight of 1184.51 g/mol. Its IUPAC name is zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid.

Molecular Properties

Compound Namezinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid
PubChem CID135453036
Molecular FormulaC44H38N12O16S4Zn+2
Molecular Weight1184.51 g/mol
Exact Mass1182.07
IUPAC Namezinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)NC(C)C(=O)O)cc41)-c1ccc(S(=O)(=O)NC(C)C(=O)O)cc1-3)c1ccc(S(=O)(=O)NC(C)C(=O)O)cc21)C(=O)O.[Zn+2]
InChIInChI=1S/C44H38N12O16S4.Zn/c1-17(41(57)58)53-73(65,66)21-5-9-25-29(13-21)37-45-33(25)50-38-31-15-23(75(69,70)55-19(3)43(61)62)7-11-27(31)35(47-38)52-40-32-16-24(76(71,72)56-20(4)44(63)64)8-12-28(32)36(48-40)51-39-30-14-22(6-10-26(30)34(46-39)49-37)74(67,68)54-18(2)42(59)60;/h5-20,53-56H,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,45,46,47,48,49,50,51,52);/q;+2
InChIKeyXSLDTIKBPGVUTP-UHFFFAOYSA-N
XLogP1.87
TPSA442.80 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.51
LogP ≤ 51.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid with MolForge

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Related Compounds

zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]propanoic acid
CID 10148566
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-6,15,24,34-tetrasulfonic acid
CID 135416886
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
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
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-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
33-(4-hydroxybut-1-ynyl)-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-nonadecaene-6,15,24-trisulfonic acid
CID 136722439
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
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
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
(2R)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]propanoic acid
CID 51983971
(2R)-2-[[4-(5-methyl-1H-indol-2-yl)phenyl]sulfonylamino]propanoic acid
CID 139774601

Frequently Asked Questions

What is the IUPAC name of zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid?
The IUPAC name of zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid (CID 135453036) is zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid.
What is the SMILES notation for zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid?
The canonical SMILES for zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)NC(C)C(=O)O)cc41)-c1ccc(S(=O)(=O)NC(C)C(=O)O)cc1-3)c1ccc(S(=O)(=O)NC(C)C(=O)O)cc21)C(=O)O.[Zn+2].
What is the InChIKey of zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid?
The InChIKey is XSLDTIKBPGVUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N12O16S4.Zn/c1-17(41(57)58)53-73(65,66)21-5-9-25-29(13-21)37-45-33(25)50-38-31-15-23(75(69,70)55-19(3)43(61)62)7-11-27(31)35(47-38)52-40-32-16-24(76(71,72)56-20(4)44(63)64)8-12-28(32)36(48-40)51-39-30-14-22(6-10-26(30)34(46-39)49-37)74(67,68)54-18(2)42(59)60;/h5-20,53-56H,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,45,46,47,48,49,50,51,52);/q;+2.
What are the key properties of zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid?
zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid has a molecular weight of 1184.51 g/mol, XLogP of 1.87, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-[[15,24,33-tris(1-carboxyethylsulfamoyl)-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]sulfonylamino]propanoic acid is sourced from PubChem (CID 135453036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).