trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate

C46H55N6Na3O16S3 — CID 59773660

IUPACtrisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCCC(NOOSc1cc(O)c2ccc3c(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])cc(SOONC(CCCCNC(=O)C(=C)C)C(=O)[O-])c4ccc1c2c43)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H58N6O16S3.3Na/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-65-67-69-36-23-35(53)28-16-19-31-38(71(63,64)52-34(46(61)62)15-9-12-22-49-43(56)27(5)6)24-37(30-18-17-29(36)39(28)40(30)31)70-68-66-51-33(45(59)60)14-8-11-21-48-42(55)26(3)4;;;/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
InChIKeyFINAYQCXYHYGAW-UHFFFAOYSA-K
MW1113.14 g/mol
LogP-7.56
Rot. Bonds34

About trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate

trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 59773660) has the molecular formula C46H55N6Na3O16S3 and a molecular weight of 1113.14 g/mol. Its IUPAC name is trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Nametrisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID59773660
Molecular FormulaC46H55N6Na3O16S3
Molecular Weight1113.14 g/mol
Exact Mass1112.25
IUPAC Nametrisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCCC(NOOSc1cc(O)c2ccc3c(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])cc(SOONC(CCCCNC(=O)C(=C)C)C(=O)[O-])c4ccc1c2c43)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C46H58N6O16S3.3Na/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-65-67-69-36-23-35(53)28-16-19-31-38(71(63,64)52-34(46(61)62)15-9-12-22-49-43(56)27(5)6)24-37(30-18-17-29(36)39(28)40(30)31)70-68-66-51-33(45(59)60)14-8-11-21-48-42(55)26(3)4;;;/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
InChIKeyFINAYQCXYHYGAW-UHFFFAOYSA-K
XLogP-7.56
TPSA335.07 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.14
LogP ≤ 5-7.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate with MolForge

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Related Compounds

2-[[8-Hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid
CID 25057704
Disodium;2-[[8-hydroxy-3-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]sulfamoyl]-6-phenoxysulfonylpyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate
CID 57605627
2-[[8-Hydroxy-3-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-6-phenoxysulfonylpyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid
CID 57605628
sodium N-[3-[(3-hydroxy-6-methyl-8-oxidoperoxysulfanylpyren-1-yl)sulfonylamino]propyl]-2-methylprop-2-enamide
CID 57605630
N-[3-[[3-hydroxy-6-methyl-8-(trioxidanylsulfanyl)pyren-1-yl]sulfonylamino]propyl]-2-methylprop-2-enamide
CID 57605631
6-Hydroxy-8-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfopropan-2-yl]sulfamoyl]pyrene-1,3-disulfonic acid
CID 57605633
2-[(3-hydroxy-6,8-dimethylpyren-1-yl)sulfonylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 57605634
6-Hydroxy-8-[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyrene-1,3-disulfonic acid
CID 57605637
2-[[8-hydroxy-3-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxobutan-2-yl]sulfamoyl]-6-methylsulfonylpyren-1-yl]sulfonylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 57605639
disodium;N-[3-[[2-[(3-hydroxy-6-methyl-8-oxidoperoxysulfanylpyren-1-yl)sulfonylamino]-3-oxidoperoxysulfanylpropanoyl]amino]propyl]-2-methylprop-2-enamide
CID 57605640
N-[3-[[2-[[3-hydroxy-6-methyl-8-(trioxidanylsulfanyl)pyren-1-yl]sulfonylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]propyl]-2-methylprop-2-enamide
CID 57605641
4-[[3-(3-Carboxypropylsulfamoyl)-8-hydroxy-6-[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl]sulfonylamino]butanoic acid
CID 57735714

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 59773660) is trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCCC(NOOSc1cc(O)c2ccc3c(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)[O-])cc(SOONC(CCCCNC(=O)C(=C)C)C(=O)[O-])c4ccc1c2c43)C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is FINAYQCXYHYGAW-UHFFFAOYSA-K. The full InChI is InChI=1S/C46H58N6O16S3.3Na/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-65-67-69-36-23-35(53)28-16-19-31-38(71(63,64)52-34(46(61)62)15-9-12-22-49-43(56)27(5)6)24-37(30-18-17-29(36)39(28)40(30)31)70-68-66-51-33(45(59)60)14-8-11-21-48-42(55)26(3)4;;;/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-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate?
trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 1113.14 g/mol, XLogP of -7.56, 34 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 59773660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).