8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate

C26H25N3O11S3-2 — CID 59856374

IUPAC8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate
SMILESC=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(N)c2ccc3c(S(=O)(=O)[O-])cc(SOO[O-])c4ccc1c2c43)C(=O)O
InChIInChI=1S/C26H27N3O11S3/c1-13(2)25(30)28-10-4-3-5-19(26(31)32)29-42(34,35)21-11-18(27)14-6-8-17-22(43(36,37)38)12-20(41-40-39-33)15-7-9-16(21)23(14)24(15)17/h6-9,11-12,19,29,33H,1,3-5,10,27H2,2H3,(H,28,30)(H,31,32)(H,36,37,38)/p-2
InChIKeyLTVNSWWVJIRRPJ-UHFFFAOYSA-L
MW651.70 g/mol
LogP1.89
Rot. Bonds14

About 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate

8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate (PubChem CID 59856374) has the molecular formula C26H25N3O11S3-2 and a molecular weight of 651.70 g/mol. Its IUPAC name is 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate.

Molecular Properties

Compound Name8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate
PubChem CID59856374
Molecular FormulaC26H25N3O11S3-2
Molecular Weight651.70 g/mol
Exact Mass651.07
IUPAC Name8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate
SMILESC=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(N)c2ccc3c(S(=O)(=O)[O-])cc(SOO[O-])c4ccc1c2c43)C(=O)O
InChIInChI=1S/C26H27N3O11S3/c1-13(2)25(30)28-10-4-3-5-19(26(31)32)29-42(34,35)21-11-18(27)14-6-8-17-22(43(36,37)38)12-20(41-40-39-33)15-7-9-16(21)23(14)24(15)17/h6-9,11-12,19,29,33H,1,3-5,10,27H2,2H3,(H,28,30)(H,31,32)(H,36,37,38)/p-2
InChIKeyLTVNSWWVJIRRPJ-UHFFFAOYSA-L
XLogP1.89
TPSA237.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate?
The IUPAC name of 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate (CID 59856374) is 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate.
What is the SMILES notation for 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate?
The canonical SMILES for 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate is C=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(N)c2ccc3c(S(=O)(=O)[O-])cc(SOO[O-])c4ccc1c2c43)C(=O)O.
What is the InChIKey of 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate?
The InChIKey is LTVNSWWVJIRRPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27N3O11S3/c1-13(2)25(30)28-10-4-3-5-19(26(31)32)29-42(34,35)21-11-18(27)14-6-8-17-22(43(36,37)38)12-20(41-40-39-33)15-7-9-16(21)23(14)24(15)17/h6-9,11-12,19,29,33H,1,3-5,10,27H2,2H3,(H,28,30)(H,31,32)(H,36,37,38)/p-2.
What are the key properties of 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate?
8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate has a molecular weight of 651.70 g/mol, XLogP of 1.89, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate is sourced from PubChem (CID 59856374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).