5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid

C53H60N2O2S2 — CID 54138276

IUPAC5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid
SMILESCC(C)(CNCCN(CCCCC(=O)O)CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H60N2O2S2/c1-50(2,58-52(43-25-11-5-12-26-43,44-27-13-6-14-28-44)45-29-15-7-16-30-45)41-54-38-40-55(39-24-23-37-49(56)57)42-51(3,4)59-53(46-31-17-8-18-32-46,47-33-19-9-20-34-47)48-35-21-10-22-36-48/h5-22,25-36,54H,23-24,37-42H2,1-4H3,(H,56,57)
InChIKeyNZGKDYTUADZILL-UHFFFAOYSA-N
MW821.21 g/mol
LogP12.14
Rot. Bonds22

About 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid

5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid (PubChem CID 54138276) has the molecular formula C53H60N2O2S2 and a molecular weight of 821.21 g/mol. Its IUPAC name is 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid
PubChem CID54138276
Molecular FormulaC53H60N2O2S2
Molecular Weight821.21 g/mol
Exact Mass820.41
IUPAC Name5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid
SMILESCC(C)(CNCCN(CCCCC(=O)O)CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H60N2O2S2/c1-50(2,58-52(43-25-11-5-12-26-43,44-27-13-6-14-28-44)45-29-15-7-16-30-45)41-54-38-40-55(39-24-23-37-49(56)57)42-51(3,4)59-53(46-31-17-8-18-32-46,47-33-19-9-20-34-47)48-35-21-10-22-36-48/h5-22,25-36,54H,23-24,37-42H2,1-4H3,(H,56,57)
InChIKeyNZGKDYTUADZILL-UHFFFAOYSA-N
XLogP12.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.21
LogP ≤ 512.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid?
The IUPAC name of 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid (CID 54138276) is 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid.
What is the SMILES notation for 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid?
The canonical SMILES for 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid is CC(C)(CNCCN(CCCCC(=O)O)CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid?
The InChIKey is NZGKDYTUADZILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N2O2S2/c1-50(2,58-52(43-25-11-5-12-26-43,44-27-13-6-14-28-44)45-29-15-7-16-30-45)41-54-38-40-55(39-24-23-37-49(56)57)42-51(3,4)59-53(46-31-17-8-18-32-46,47-33-19-9-20-34-47)48-35-21-10-22-36-48/h5-22,25-36,54H,23-24,37-42H2,1-4H3,(H,56,57).
What are the key properties of 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid?
5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid has a molecular weight of 821.21 g/mol, XLogP of 12.14, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid is sourced from PubChem (CID 54138276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).