2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium

C27H38N8O6ReS2 — CID 59408675

IUPAC2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium
SMILESNOOSc1ccc(NC(=S)NCCCCCCCCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1.[Re]
InChIInChI=1S/C27H38N8O6S2.Re/c28-40-41-43-22-9-7-21(8-10-22)32-27(42)31-11-5-3-1-2-4-6-14-33(17-23-29-12-15-34(23)19-25(36)37)18-24-30-13-16-35(24)20-26(38)39;/h7-10,12-13,15-16H,1-6,11,14,17-20,28H2,(H,36,37)(H,38,39)(H2,31,32,42);
InChIKeyOLHTYPTXMNUVFH-UHFFFAOYSA-N
MW820.99 g/mol
LogP3.40
Rot. Bonds21

About 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium

2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium (PubChem CID 59408675) has the molecular formula C27H38N8O6ReS2 and a molecular weight of 820.99 g/mol. Its IUPAC name is 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium.

Molecular Properties

Compound Name2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium
PubChem CID59408675
Molecular FormulaC27H38N8O6ReS2
Molecular Weight820.99 g/mol
Exact Mass821.19
IUPAC Name2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium
SMILESNOOSc1ccc(NC(=S)NCCCCCCCCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1.[Re]
InChIInChI=1S/C27H38N8O6S2.Re/c28-40-41-43-22-9-7-21(8-10-22)32-27(42)31-11-5-3-1-2-4-6-14-33(17-23-29-12-15-34(23)19-25(36)37)18-24-30-13-16-35(24)20-26(38)39;/h7-10,12-13,15-16H,1-6,11,14,17-20,28H2,(H,36,37)(H,38,39)(H2,31,32,42);
InChIKeyOLHTYPTXMNUVFH-UHFFFAOYSA-N
XLogP3.40
TPSA182.02 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium?
The IUPAC name of 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium (CID 59408675) is 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium.
What is the SMILES notation for 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium?
The canonical SMILES for 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium is NOOSc1ccc(NC(=S)NCCCCCCCCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1.[Re].
What is the InChIKey of 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium?
The InChIKey is OLHTYPTXMNUVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O6S2.Re/c28-40-41-43-22-9-7-21(8-10-22)32-27(42)31-11-5-3-1-2-4-6-14-33(17-23-29-12-15-34(23)19-25(36)37)18-24-30-13-16-35(24)20-26(38)39;/h7-10,12-13,15-16H,1-6,11,14,17-20,28H2,(H,36,37)(H,38,39)(H2,31,32,42);.
What are the key properties of 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium?
2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium has a molecular weight of 820.99 g/mol, XLogP of 3.40, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[8-[(4-aminoperoxysulfanylphenyl)carbamothioylamino]octyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetic acid;rhenium is sourced from PubChem (CID 59408675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).