5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid

C52H54N12O16S4 — CID 10214138

IUPAC5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid
SMILESO=C(O)CCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCC(=O)O)ccc1-3
InChIInChI=1S/C52H54N12O16S4/c65-41(66)9-1-5-21-53-81(73,74)29-13-17-33-37(25-29)49-57-45(33)62-50-39-27-31(83(77,78)55-23-7-3-11-43(69)70)15-19-35(39)47(59-50)64-52-40-28-32(84(79,80)56-24-8-4-12-44(71)72)16-20-36(40)48(60-52)63-51-38-26-30(14-18-34(38)46(58-51)61-49)82(75,76)54-22-6-2-10-42(67)68/h13-20,25-28,53-56H,1-12,21-24H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,57,58,59,60,61,62,63,64)
InChIKeyBEYMKTZUBVPRJL-UHFFFAOYSA-N
MW1231.34 g/mol
LogP5.00
Rot. Bonds28

About 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid

5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid (PubChem CID 10214138) has the molecular formula C52H54N12O16S4 and a molecular weight of 1231.34 g/mol. Its IUPAC name is 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid.

Molecular Properties

Compound Name5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid
PubChem CID10214138
Molecular FormulaC52H54N12O16S4
Molecular Weight1231.34 g/mol
Exact Mass1230.27
IUPAC Name5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid
SMILESO=C(O)CCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCC(=O)O)ccc1-3
InChIInChI=1S/C52H54N12O16S4/c65-41(66)9-1-5-21-53-81(73,74)29-13-17-33-37(25-29)49-57-45(33)62-50-39-27-31(83(77,78)55-23-7-3-11-43(69)70)15-19-35(39)47(59-50)64-52-40-28-32(84(79,80)56-24-8-4-12-44(71)72)16-20-36(40)48(60-52)63-51-38-26-30(14-18-34(38)46(58-51)61-49)82(75,76)54-22-6-2-10-42(67)68/h13-20,25-28,53-56H,1-12,21-24H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,57,58,59,60,61,62,63,64)
InChIKeyBEYMKTZUBVPRJL-UHFFFAOYSA-N
XLogP5.00
TPSA442.80 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.34
LogP ≤ 55.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid with MolForge

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Related Compounds

Copper, (N,N',N'',N'''-tetrakis(3-(dimethylamino)propyl)-29H,31H-phthalocyanine-C,C,C,C-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171854
Phthalocyanine tetrasulfonic acid
CID 135406773
CID 6013640
CID 6013640
tris(octadec-9-enylammonium) (trisulfonatophthalocyaninato)copper(II)
CID 138059626
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-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 5742784
11-Phthalocyaninesulfonic acid hydrate
CID 135541422
Phthalocyaninetetrasulfonamide
CID 141579066
Copper, (N2,N16-dibutyl-N9,N23-bis(2-ethylhexyl)-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 172836
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-nonadecaene-6,15,24,33-tetrasulfonic acid;hydrate
CID 16079000
2-Methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-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),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid
CID 136660257
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
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-nonadecaene-6,15,24,33-tetrasulfonyl chloride
CID 6337133

Frequently Asked Questions

What is the IUPAC name of 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid?
The IUPAC name of 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid (CID 10214138) is 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid.
What is the SMILES notation for 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid?
The canonical SMILES for 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid is O=C(O)CCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCC(=O)O)ccc1-3.
What is the InChIKey of 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid?
The InChIKey is BEYMKTZUBVPRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N12O16S4/c65-41(66)9-1-5-21-53-81(73,74)29-13-17-33-37(25-29)49-57-45(33)62-50-39-27-31(83(77,78)55-23-7-3-11-43(69)70)15-19-35(39)47(59-50)64-52-40-28-32(84(79,80)56-24-8-4-12-44(71)72)16-20-36(40)48(60-52)63-51-38-26-30(14-18-34(38)46(58-51)61-49)82(75,76)54-22-6-2-10-42(67)68/h13-20,25-28,53-56H,1-12,21-24H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,57,58,59,60,61,62,63,64).
What are the key properties of 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid?
5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid has a molecular weight of 1231.34 g/mol, XLogP of 5.00, 28 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[15,24,33-tris(4-carboxybutylsulfamoyl)-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]pentanoic acid is sourced from PubChem (CID 10214138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).