5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide

C53H61N3OS2 — CID 18674785

IUPAC5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide
SMILESCC(C)(CN(CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCNCCN)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(49(57)37-23-24-39-55-40-38-54)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,23-24,37-42,54H2,1-4H3
InChIKeyAPVAJZUEGNDXNE-UHFFFAOYSA-N
MW820.23 g/mol
LogP11.54
Rot. Bonds21

About 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide

5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide (PubChem CID 18674785) has the molecular formula C53H61N3OS2 and a molecular weight of 820.23 g/mol. Its IUPAC name is 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide.

Molecular Properties

Compound Name5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide
PubChem CID18674785
Molecular FormulaC53H61N3OS2
Molecular Weight820.23 g/mol
Exact Mass819.43
IUPAC Name5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide
SMILESCC(C)(CN(CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCNCCN)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(49(57)37-23-24-39-55-40-38-54)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,23-24,37-42,54H2,1-4H3
InChIKeyAPVAJZUEGNDXNE-UHFFFAOYSA-N
XLogP11.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
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-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide?
The IUPAC name of 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide (CID 18674785) is 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide.
What is the SMILES notation for 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide?
The canonical SMILES for 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide is CC(C)(CN(CC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCNCCN)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide?
The InChIKey is APVAJZUEGNDXNE-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(49(57)37-23-24-39-55-40-38-54)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,23-24,37-42,54H2,1-4H3.
What are the key properties of 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide?
5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide has a molecular weight of 820.23 g/mol, XLogP of 11.54, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide is sourced from PubChem (CID 18674785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).