32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid

C46H40N12O13S5 — CID 135456808

IUPAC32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid
SMILESO=S(=O)(O)c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(S(=O)(=O)O)c41)-c1cccc(S(=O)(=O)O)c1-3)c1cccc(S(=O)(=O)Nc3ccc(S(=O)(=O)CCNCCN4CCNCC4)cc3)c21
InChIInChI=1S/C46H40N12O13S5/c59-72(60,24-20-48-19-23-58-21-17-47-18-22-58)26-15-13-25(14-16-26)57-73(61,62)31-9-1-5-27-35(31)43-49-39(27)51-44-37-29(7-3-11-33(37)75(66,67)68)41(53-44)55-46-38-30(8-4-12-34(38)76(69,70)71)42(56-46)54-45-36-28(40(50-43)52-45)6-2-10-32(36)74(63,64)65/h1-16,47-48,57H,17-24H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,49,50,51,52,53,54,55,56)
InChIKeyBSNFOUYRWLQMTD-UHFFFAOYSA-N
MW1129.23 g/mol
LogP3.68
Rot. Bonds13

About 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid

32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid (PubChem CID 135456808) has the molecular formula C46H40N12O13S5 and a molecular weight of 1129.23 g/mol. Its IUPAC name is 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid.

Molecular Properties

Compound Name32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid
PubChem CID135456808
Molecular FormulaC46H40N12O13S5
Molecular Weight1129.23 g/mol
Exact Mass1128.14
IUPAC Name32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid
SMILESO=S(=O)(O)c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(S(=O)(=O)O)c41)-c1cccc(S(=O)(=O)O)c1-3)c1cccc(S(=O)(=O)Nc3ccc(S(=O)(=O)CCNCCN4CCNCC4)cc3)c21
InChIInChI=1S/C46H40N12O13S5/c59-72(60,24-20-48-19-23-58-21-17-47-18-22-58)26-15-13-25(14-16-26)57-73(61,62)31-9-1-5-27-35(31)43-49-39(27)51-44-37-29(7-3-11-33(37)75(66,67)68)41(53-44)55-46-38-30(8-4-12-34(38)76(69,70)71)42(56-46)54-45-36-28(40(50-43)52-45)6-2-10-32(36)74(63,64)65/h1-16,47-48,57H,17-24H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,49,50,51,52,53,54,55,56)
InChIKeyBSNFOUYRWLQMTD-UHFFFAOYSA-N
XLogP3.68
TPSA379.64 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.23
LogP ≤ 53.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid?
The IUPAC name of 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid (CID 135456808) is 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid.
What is the SMILES notation for 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid?
The canonical SMILES for 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid is O=S(=O)(O)c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(S(=O)(=O)O)c41)-c1cccc(S(=O)(=O)O)c1-3)c1cccc(S(=O)(=O)Nc3ccc(S(=O)(=O)CCNCCN4CCNCC4)cc3)c21.
What is the InChIKey of 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid?
The InChIKey is BSNFOUYRWLQMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N12O13S5/c59-72(60,24-20-48-19-23-58-21-17-47-18-22-58)26-15-13-25(14-16-26)57-73(61,62)31-9-1-5-27-35(31)43-49-39(27)51-44-37-29(7-3-11-33(37)75(66,67)68)41(53-44)55-46-38-30(8-4-12-34(38)76(69,70)71)42(56-46)54-45-36-28(40(50-43)52-45)6-2-10-32(36)74(63,64)65/h1-16,47-48,57H,17-24H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,49,50,51,52,53,54,55,56).
What are the key properties of 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid?
32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid has a molecular weight of 1129.23 g/mol, XLogP of 3.68, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 32-[[4-[2-(2-piperazin-1-ylethylamino)ethylsulfonyl]phenyl]sulfamoyl]-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-5,14,23-trisulfonic acid is sourced from PubChem (CID 135456808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).