methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate

C48H48N2O3S2 — CID 10628965

IUPACmethyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
SMILESCOC(=O)CCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48N2O3S2/c1-53-46(52)32-34-50(35-37-55-48(42-26-14-5-15-27-42,43-28-16-6-17-29-43)44-30-18-7-19-31-44)38-45(51)49-33-36-54-47(39-20-8-2-9-21-39,40-22-10-3-11-23-40)41-24-12-4-13-25-41/h2-31H,32-38H2,1H3,(H,49,51)
InChIKeyZATVQNAESGHCDC-UHFFFAOYSA-N
MW765.06 g/mol
LogP9.42
Rot. Bonds19

About methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate

methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate (PubChem CID 10628965) has the molecular formula C48H48N2O3S2 and a molecular weight of 765.06 g/mol. Its IUPAC name is methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
PubChem CID10628965
Molecular FormulaC48H48N2O3S2
Molecular Weight765.06 g/mol
Exact Mass764.31
IUPAC Namemethyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
SMILESCOC(=O)CCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H48N2O3S2/c1-53-46(52)32-34-50(35-37-55-48(42-26-14-5-15-27-42,43-28-16-6-17-29-43)44-30-18-7-19-31-44)38-45(51)49-33-36-54-47(39-20-8-2-9-21-39,40-22-10-3-11-23-40)41-24-12-4-13-25-41/h2-31H,32-38H2,1H3,(H,49,51)
InChIKeyZATVQNAESGHCDC-UHFFFAOYSA-N
XLogP9.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 59.42
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 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate with MolForge

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Related Compounds

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
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89004759
2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 72545824
2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 89114676
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
methyl 3-[[2-[benzyl(ethyl)amino]acetyl]amino]propanoate
CID 78815356
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
N-(2-sulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
CID 89114679
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 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate
CID 62026967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate (CID 10628965) is methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate is COC(=O)CCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate?
The InChIKey is ZATVQNAESGHCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O3S2/c1-53-46(52)32-34-50(35-37-55-48(42-26-14-5-15-27-42,43-28-16-6-17-29-43)44-30-18-7-19-31-44)38-45(51)49-33-36-54-47(39-20-8-2-9-21-39,40-22-10-3-11-23-40)41-24-12-4-13-25-41/h2-31H,32-38H2,1H3,(H,49,51).
What are the key properties of methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate?
methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate has a molecular weight of 765.06 g/mol, XLogP of 9.42, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate is sourced from PubChem (CID 10628965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).