2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide

C53H61N3OS2 — CID 140985807

IUPAC2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide
SMILESCC(C)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(CCCNCCN)(C(N)=O)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C53H61N3OS2/c1-40(2)48(58-52(42-24-11-5-12-25-42,43-26-13-6-14-27-43)44-28-15-7-16-29-44)51(50(55)57,36-23-38-56-39-37-54)49(41(3)4)59-53(45-30-17-8-18-31-45,46-32-19-9-20-33-46)47-34-21-10-22-35-47/h5-22,24-35,40-41,48-49,56H,23,36-39,54H2,1-4H3,(H2,55,57)
InChIKeyDFMSSEXQDVIVFQ-UHFFFAOYSA-N
MW820.23 g/mol
LogP11.29
Rot. Bonds21

About 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide

2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide (PubChem CID 140985807) has the molecular formula C53H61N3OS2 and a molecular weight of 820.23 g/mol. Its IUPAC name is 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide.

Molecular Properties

Compound Name2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide
PubChem CID140985807
Molecular FormulaC53H61N3OS2
Molecular Weight820.23 g/mol
Exact Mass819.43
IUPAC Name2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide
SMILESCC(C)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(CCCNCCN)(C(N)=O)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C53H61N3OS2/c1-40(2)48(58-52(42-24-11-5-12-25-42,43-26-13-6-14-27-43)44-28-15-7-16-29-44)51(50(55)57,36-23-38-56-39-37-54)49(41(3)4)59-53(45-30-17-8-18-31-45,46-32-19-9-20-33-46)47-34-21-10-22-35-47/h5-22,24-35,40-41,48-49,56H,23,36-39,54H2,1-4H3,(H2,55,57)
InChIKeyDFMSSEXQDVIVFQ-UHFFFAOYSA-N
XLogP11.29
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.23
LogP ≤ 511.29
H-Bond Donors ≤ 53
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 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide?
The IUPAC name of 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide (CID 140985807) is 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide.
What is the SMILES notation for 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide?
The canonical SMILES for 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide is CC(C)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(CCCNCCN)(C(N)=O)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide?
The InChIKey is DFMSSEXQDVIVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N3OS2/c1-40(2)48(58-52(42-24-11-5-12-25-42,43-26-13-6-14-27-43)44-28-15-7-16-29-44)51(50(55)57,36-23-38-56-39-37-54)49(41(3)4)59-53(45-30-17-8-18-31-45,46-32-19-9-20-33-46)47-34-21-10-22-35-47/h5-22,24-35,40-41,48-49,56H,23,36-39,54H2,1-4H3,(H2,55,57).
What are the key properties of 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide?
2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide has a molecular weight of 820.23 g/mol, XLogP of 11.29, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethylamino)propyl]-4-methyl-2-(2-methyl-1-tritylsulfanylpropyl)-3-tritylsulfanylpentanamide is sourced from PubChem (CID 140985807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).