methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate

C51H54N2O3S2 — CID 70271339

IUPACmethyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H54N2O3S2/c1-56-49(55)35-21-8-22-37-53(38-40-58-51(45-29-15-5-16-30-45,46-31-17-6-18-32-46)47-33-19-7-20-34-47)41-48(54)52-36-39-57-50(42-23-9-2-10-24-42,43-25-11-3-12-26-43)44-27-13-4-14-28-44/h2-7,9-20,23-34H,8,21-22,35-41H2,1H3,(H,52,54)
InChIKeySVOOCISCCOKWBT-UHFFFAOYSA-N
MW807.14 g/mol
LogP10.59
Rot. Bonds22

About methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate

methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate (PubChem CID 70271339) has the molecular formula C51H54N2O3S2 and a molecular weight of 807.14 g/mol. Its IUPAC name is methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
PubChem CID70271339
Molecular FormulaC51H54N2O3S2
Molecular Weight807.14 g/mol
Exact Mass806.36
IUPAC Namemethyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H54N2O3S2/c1-56-49(55)35-21-8-22-37-53(38-40-58-51(45-29-15-5-16-30-45,46-31-17-6-18-32-46)47-33-19-7-20-34-47)41-48(54)52-36-39-57-50(42-23-9-2-10-24-42,43-25-11-3-12-26-43)44-27-13-4-14-28-44/h2-7,9-20,23-34H,8,21-22,35-41H2,1H3,(H,52,54)
InChIKeySVOOCISCCOKWBT-UHFFFAOYSA-N
XLogP10.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.14
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate with MolForge

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Related Compounds

methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
CID 10628965
2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11828805
2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89004759
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 89114676
2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 72545824
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 173183656
2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11366664
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
methyl 3-[[2-[benzyl(ethyl)amino]acetyl]amino]propanoate
CID 78815356

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate?
The IUPAC name of methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate (CID 70271339) is methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate?
The canonical SMILES for methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate is COC(=O)CCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate?
The InChIKey is SVOOCISCCOKWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N2O3S2/c1-56-49(55)35-21-8-22-37-53(38-40-58-51(45-29-15-5-16-30-45,46-31-17-6-18-32-46)47-33-19-7-20-34-47)41-48(54)52-36-39-57-50(42-23-9-2-10-24-42,43-25-11-3-12-26-43)44-27-13-4-14-28-44/h2-7,9-20,23-34H,8,21-22,35-41H2,1H3,(H,52,54).
What are the key properties of methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate?
methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate has a molecular weight of 807.14 g/mol, XLogP of 10.59, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate is sourced from PubChem (CID 70271339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).