2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid

C28H31N3O5S — CID 59856371

IUPAC2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(N)c2ccc3c(C)cc(C)c4ccc1c2c34)C(=O)O
InChIInChI=1S/C28H31N3O5S/c1-15(2)27(32)30-12-6-5-7-23(28(33)34)31-37(35,36)24-14-22(29)20-10-8-18-16(3)13-17(4)19-9-11-21(24)26(20)25(18)19/h8-11,13-14,23,31H,1,5-7,12,29H2,2-4H3,(H,30,32)(H,33,34)
InChIKeyJMKHDQOJFMAUGW-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.38
Rot. Bonds10

About 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid

2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid (PubChem CID 59856371) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
PubChem CID59856371
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(N)c2ccc3c(C)cc(C)c4ccc1c2c34)C(=O)O
InChIInChI=1S/C28H31N3O5S/c1-15(2)27(32)30-12-6-5-7-23(28(33)34)31-37(35,36)24-14-22(29)20-10-8-18-16(3)13-17(4)19-9-11-21(24)26(20)25(18)19/h8-11,13-14,23,31H,1,5-7,12,29H2,2-4H3,(H,30,32)(H,33,34)
InChIKeyJMKHDQOJFMAUGW-UHFFFAOYSA-N
XLogP4.38
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid with MolForge

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Related Compounds

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
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-[[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
(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
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-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid
CID 59562252
CID 160742963
CID 160742963
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
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934720
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-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid (CID 59856371) is 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid is C=C(C)C(=O)NCCCCC(NS(=O)(=O)c1cc(N)c2ccc3c(C)cc(C)c4ccc1c2c34)C(=O)O.
What is the InChIKey of 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The InChIKey is JMKHDQOJFMAUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-15(2)27(32)30-12-6-5-7-23(28(33)34)31-37(35,36)24-14-22(29)20-10-8-18-16(3)13-17(4)19-9-11-21(24)26(20)25(18)19/h8-11,13-14,23,31H,1,5-7,12,29H2,2-4H3,(H,30,32)(H,33,34).
What are the key properties of 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid has a molecular weight of 521.64 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 59856371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).