6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide

C48H49N3O2S2 — CID 50916335

IUPAC6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide
SMILESNCCCCC(NC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H49N3O2S2/c49-34-20-19-33-44(51-45(52)37-55-48(41-27-13-4-14-28-41,42-29-15-5-16-30-42)43-31-17-6-18-32-43)46(53)50-35-36-54-47(38-21-7-1-8-22-38,39-23-9-2-10-24-39)40-25-11-3-12-26-40/h1-18,21-32,44H,19-20,33-37,49H2,(H,50,53)(H,51,52)
InChIKeyYTSFJWJKDXEOHK-UHFFFAOYSA-N
MW764.07 g/mol
LogP9.17
Rot. Bonds19

About 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide

6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide (PubChem CID 50916335) has the molecular formula C48H49N3O2S2 and a molecular weight of 764.07 g/mol. Its IUPAC name is 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide.

Molecular Properties

Compound Name6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide
PubChem CID50916335
Molecular FormulaC48H49N3O2S2
Molecular Weight764.07 g/mol
Exact Mass763.33
IUPAC Name6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide
SMILESNCCCCC(NC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H49N3O2S2/c49-34-20-19-33-44(51-45(52)37-55-48(41-27-13-4-14-28-41,42-29-15-5-16-30-42)43-31-17-6-18-32-43)46(53)50-35-36-54-47(38-21-7-1-8-22-38,39-23-9-2-10-24-39)40-25-11-3-12-26-40/h1-18,21-32,44H,19-20,33-37,49H2,(H,50,53)(H,51,52)
InChIKeyYTSFJWJKDXEOHK-UHFFFAOYSA-N
XLogP9.17
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.07
LogP ≤ 59.17
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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Related Compounds

CID 9918384
CID 9918384
CID 155525715
CID 155525715
CID 155542917
CID 155542917
CID 24860492
CID 24860492
CID 9987972
CID 9987972
CID 9987052
CID 9987052
CID 14390751
CID 14390751
CID 44457496
CID 44457496
CID 57522799
CID 57522799
CID 73345445
CID 73345445
CID 73775940
CID 73775940
CID 90663406
CID 90663406

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide?
The IUPAC name of 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide (CID 50916335) is 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide.
What is the SMILES notation for 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide?
The canonical SMILES for 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide is NCCCCC(NC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide?
The InChIKey is YTSFJWJKDXEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N3O2S2/c49-34-20-19-33-44(51-45(52)37-55-48(41-27-13-4-14-28-41,42-29-15-5-16-30-42)43-31-17-6-18-32-43)46(53)50-35-36-54-47(38-21-7-1-8-22-38,39-23-9-2-10-24-39)40-25-11-3-12-26-40/h1-18,21-32,44H,19-20,33-37,49H2,(H,50,53)(H,51,52).
What are the key properties of 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide?
6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide has a molecular weight of 764.07 g/mol, XLogP of 9.17, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide is sourced from PubChem (CID 50916335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).