2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C47H47ClN2OS2 — CID 10652671

IUPAC2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESO=C(CN(CCCCl)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H47ClN2OS2/c48-32-19-34-50(35-37-53-47(42-26-13-4-14-27-42,43-28-15-5-16-29-43)44-30-17-6-18-31-44)38-45(51)49-33-36-52-46(39-20-7-1-8-21-39,40-22-9-2-10-23-40)41-24-11-3-12-25-41/h1-18,20-31H,19,32-38H2,(H,49,51)
InChIKeyYBDTZWVWHHPHJO-UHFFFAOYSA-N
MW755.49 g/mol
LogP10.48
Rot. Bonds19

About 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 10652671) has the molecular formula C47H47ClN2OS2 and a molecular weight of 755.49 g/mol. Its IUPAC name is 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID10652671
Molecular FormulaC47H47ClN2OS2
Molecular Weight755.49 g/mol
Exact Mass754.28
IUPAC Name2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESO=C(CN(CCCCl)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H47ClN2OS2/c48-32-19-34-50(35-37-53-47(42-26-13-4-14-27-42,43-28-15-5-16-29-43)44-30-17-6-18-31-44)38-45(51)49-33-36-52-46(39-20-7-1-8-21-39,40-22-9-2-10-23-40)41-24-11-3-12-25-41/h1-18,20-31H,19,32-38H2,(H,49,51)
InChIKeyYBDTZWVWHHPHJO-UHFFFAOYSA-N
XLogP10.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.49
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanamido]-3-[(triphenylmethyl)sulfanyl]propanoic acid
CID 24860492
cyclo[D-Cys(Trt)-D-Cys(Trt)-Val-D-Leu-Ile]
CID 134139186
2-[[2-Oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]acetic acid
CID 9811294
(r)-2-amino-N-((r)-1-(methylamino)-1-oxo-3-(tritylthio) propan-2-yl)-3-(tritylthio)-propanamide
CID 138708285
N-[2-((Triphenylmethyl)thio)ethyl][2-((triphenylmethyl)thio)ethyl-amino]acetamide
CID 11456665
2-amino-N-(2-tritylsulfanylethyl)acetamide
CID 17791940
5-(2-aminoethylamino)-N,N-bis(2-methyl-2-tritylsulfanylpropyl)pentanamide
CID 18674785
2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 22046610
2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
CID 22046612
4-Amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one
CID 23071517
2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 46178886
6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide
CID 50916335

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 10652671) is 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is O=C(CN(CCCCl)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is YBDTZWVWHHPHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47ClN2OS2/c48-32-19-34-50(35-37-53-47(42-26-13-4-14-27-42,43-28-15-5-16-29-43)44-30-17-6-18-31-44)38-45(51)49-33-36-52-46(39-20-7-1-8-21-39,40-22-9-2-10-23-40)41-24-11-3-12-25-41/h1-18,20-31H,19,32-38H2,(H,49,51).
What are the key properties of 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 755.49 g/mol, XLogP of 10.48, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 10652671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).