5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide

C53H61N3OS2 — CID 57158327

IUPAC5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide
SMILESCC(C)(CN(CCNCCCCC(N)=O)CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H61N3OS2/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)41-56(40-39-55-38-24-23-37-49(54)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/h5-22,25-36,55H,23-24,37-42H2,1-4H3,(H2,54,57)
InChIKeyACXKHUVVQKSYMF-UHFFFAOYSA-N
MW820.23 g/mol
LogP11.54
Rot. Bonds22

About 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide

5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide (PubChem CID 57158327) has the molecular formula C53H61N3OS2 and a molecular weight of 820.23 g/mol. Its IUPAC name is 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide.

Molecular Properties

Compound Name5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide
PubChem CID57158327
Molecular FormulaC53H61N3OS2
Molecular Weight820.23 g/mol
Exact Mass819.43
IUPAC Name5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide
SMILESCC(C)(CN(CCNCCCCC(N)=O)CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H61N3OS2/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)41-56(40-39-55-38-24-23-37-49(54)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/h5-22,25-36,55H,23-24,37-42H2,1-4H3,(H2,54,57)
InChIKeyACXKHUVVQKSYMF-UHFFFAOYSA-N
XLogP11.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.23
LogP ≤ 511.54
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-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide?
The IUPAC name of 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide (CID 57158327) is 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide.
What is the SMILES notation for 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide?
The canonical SMILES for 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide is CC(C)(CN(CCNCCCCC(N)=O)CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide?
The InChIKey is ACXKHUVVQKSYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N3OS2/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)41-56(40-39-55-38-24-23-37-49(54)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/h5-22,25-36,55H,23-24,37-42H2,1-4H3,(H2,54,57).
What are the key properties of 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide?
5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide has a molecular weight of 820.23 g/mol, XLogP of 11.54, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide is sourced from PubChem (CID 57158327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).