2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide

C39H47N3OS2 — CID 89114676

IUPAC2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
SMILESO=C(CN(CCCCCCN1Cc2ccccc2C1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCS
InChIInChI=1S/C39H47N3OS2/c43-38(40-24-28-44)32-41(25-14-1-2-15-26-42-30-33-16-12-13-17-34(33)31-42)27-29-45-39(35-18-6-3-7-19-35,36-20-8-4-9-21-36)37-22-10-5-11-23-37/h3-13,16-23,44H,1-2,14-15,24-32H2,(H,40,43)
InChIKeyMQDDBOPOBKHXBZ-UHFFFAOYSA-N
MW637.96 g/mol
LogP7.64
Rot. Bonds18

About 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide

2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide (PubChem CID 89114676) has the molecular formula C39H47N3OS2 and a molecular weight of 637.96 g/mol. Its IUPAC name is 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
PubChem CID89114676
Molecular FormulaC39H47N3OS2
Molecular Weight637.96 g/mol
Exact Mass637.32
IUPAC Name2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
SMILESO=C(CN(CCCCCCN1Cc2ccccc2C1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCS
InChIInChI=1S/C39H47N3OS2/c43-38(40-24-28-44)32-41(25-14-1-2-15-26-42-30-33-16-12-13-17-34(33)31-42)27-29-45-39(35-18-6-3-7-19-35,36-20-8-4-9-21-36)37-22-10-5-11-23-37/h3-13,16-23,44H,1-2,14-15,24-32H2,(H,40,43)
InChIKeyMQDDBOPOBKHXBZ-UHFFFAOYSA-N
XLogP7.64
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.96
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89004759
methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
CID 70271339
2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11828805
N-(2-sulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
CID 89114679
methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
CID 10628965
N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70825484
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71533816
N-[2-[3-piperidin-1-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935247
2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(7-tritylsulfanylheptylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 71533914
2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 72545824
N-[2-[3-morpholin-4-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935246

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide?
The IUPAC name of 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide (CID 89114676) is 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide is O=C(CN(CCCCCCN1Cc2ccccc2C1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCS.
What is the InChIKey of 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide?
The InChIKey is MQDDBOPOBKHXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3OS2/c43-38(40-24-28-44)32-41(25-14-1-2-15-26-42-30-33-16-12-13-17-34(33)31-42)27-29-45-39(35-18-6-3-7-19-35,36-20-8-4-9-21-36)37-22-10-5-11-23-37/h3-13,16-23,44H,1-2,14-15,24-32H2,(H,40,43).
What are the key properties of 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide?
2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide has a molecular weight of 637.96 g/mol, XLogP of 7.64, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 89114676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).