trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate

C46H55N6Na3O16S3 — CID 24992157

IUPACtrisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])cc(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])c4ccc1c2c34)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H58N6O16S3.3Na/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-69(63,64)36-23-35(53)28-16-17-30-37(70(65,66)51-33(45(59)60)14-8-11-21-48-42(55)26(3)4)24-38(31-19-18-29(36)39(28)40(30)31)71(67,68)52-34(46(61)62)15-9-12-22-49-43(56)27(5)6;;;/h16-19,23-24,32-34,50-53H,1,3,5,7-15,20-22H2,2,4,6H3,(H,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)(H,61,62);;;/q;3*+1/p-3
InChIKeyIVXRSYNMXVOREA-UHFFFAOYSA-K
MW1113.14 g/mol
LogP-9.92
Rot. Bonds30

About trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate

trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 24992157) has the molecular formula C46H55N6Na3O16S3 and a molecular weight of 1113.14 g/mol. Its IUPAC name is trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Nametrisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID24992157
Molecular FormulaC46H55N6Na3O16S3
Molecular Weight1113.14 g/mol
Exact Mass1112.25
IUPAC Nametrisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])cc(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])c4ccc1c2c34)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H58N6O16S3.3Na/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-69(63,64)36-23-35(53)28-16-17-30-37(70(65,66)51-33(45(59)60)14-8-11-21-48-42(55)26(3)4)24-38(31-19-18-29(36)39(28)40(30)31)71(67,68)52-34(46(61)62)15-9-12-22-49-43(56)27(5)6;;;/h16-19,23-24,32-34,50-53H,1,3,5,7-15,20-22H2,2,4,6H3,(H,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)(H,61,62);;;/q;3*+1/p-3
InChIKeyIVXRSYNMXVOREA-UHFFFAOYSA-K
XLogP-9.92
TPSA366.43 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.14
LogP ≤ 5-9.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 24992157) is trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])cc(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])c4ccc1c2c34)C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is IVXRSYNMXVOREA-UHFFFAOYSA-K. The full InChI is InChI=1S/C46H58N6O16S3.3Na/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-69(63,64)36-23-35(53)28-16-17-30-37(70(65,66)51-33(45(59)60)14-8-11-21-48-42(55)26(3)4)24-38(31-19-18-29(36)39(28)40(30)31)71(67,68)52-34(46(61)62)15-9-12-22-49-43(56)27(5)6;;;/h16-19,23-24,32-34,50-53H,1,3,5,7-15,20-22H2,2,4,6H3,(H,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)(H,61,62);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate?
trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 1113.14 g/mol, XLogP of -9.92, 30 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 24992157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).