2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid

C46H58N6O16S3 — CID 59775395

IUPAC2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NCCCCC(NOOSc1cc(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)O)c2ccc3c(O)cc(NOOSC(CCCCNC(=O)C(=C)C)C(=O)O)c4ccc1c2c34)C(=O)O
InChIInChI=1S/C46H58N6O16S3/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-65-68-70-37-24-38(71(63,64)52-33(45(59)60)14-8-11-21-48-42(55)26(3)4)31-19-17-29-35(53)23-34(28-16-18-30(37)40(31)39(28)29)51-66-67-69-36(46(61)62)15-9-12-22-49-43(56)27(5)6/h16-19,23-24,32-33,36,50-53H,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)
InChIKeyLXEOKWDMLCLWPC-UHFFFAOYSA-N
MW1047.20 g/mol
LogP5.90
Rot. Bonds34

About 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid

2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid (PubChem CID 59775395) has the molecular formula C46H58N6O16S3 and a molecular weight of 1047.20 g/mol. Its IUPAC name is 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
PubChem CID59775395
Molecular FormulaC46H58N6O16S3
Molecular Weight1047.20 g/mol
Exact Mass1046.31
IUPAC Name2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NCCCCC(NOOSc1cc(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)O)c2ccc3c(O)cc(NOOSC(CCCCNC(=O)C(=C)C)C(=O)O)c4ccc1c2c34)C(=O)O
InChIInChI=1S/C46H58N6O16S3/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-65-68-70-37-24-38(71(63,64)52-33(45(59)60)14-8-11-21-48-42(55)26(3)4)31-19-17-29-35(53)23-34(28-16-18-30(37)40(31)39(28)29)51-66-67-69-36(46(61)62)15-9-12-22-49-43(56)27(5)6/h16-19,23-24,32-33,36,50-53H,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)
InChIKeyLXEOKWDMLCLWPC-UHFFFAOYSA-N
XLogP5.90
TPSA326.58 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.20
LogP ≤ 55.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

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 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
2-[[3,6-bis[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 24992158
8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate
CID 59856374
8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid
CID 59550516
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
2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 59856371
(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid
CID 102354106
2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)
CID 25057703
CID 160742963
CID 160742963
ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide
CID 143761153
2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid
CID 59562252
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid (CID 59775395) is 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid is C=C(C)C(=O)NCCCCC(NOOSc1cc(S(=O)(=O)NC(CCCCNC(=O)C(=C)C)C(=O)O)c2ccc3c(O)cc(NOOSC(CCCCNC(=O)C(=C)C)C(=O)O)c4ccc1c2c34)C(=O)O.
What is the InChIKey of 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The InChIKey is LXEOKWDMLCLWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N6O16S3/c1-25(2)41(54)47-20-10-7-13-32(44(57)58)50-65-68-70-37-24-38(71(63,64)52-33(45(59)60)14-8-11-21-48-42(55)26(3)4)31-19-17-29-35(53)23-34(28-16-18-30(37)40(31)39(28)29)51-66-67-69-36(46(61)62)15-9-12-22-49-43(56)27(5)6/h16-19,23-24,32-33,36,50-53H,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).
What are the key properties of 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid has a molecular weight of 1047.20 g/mol, XLogP of 5.90, 34 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfanylperoxyamino]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 59775395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).