ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate

C47H46N2O3S2 — CID 70282038

IUPACethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H46N2O3S2/c1-2-52-45(51)43(36-54-47(40-27-15-6-16-28-40,41-29-17-7-18-30-41)42-31-19-8-20-32-42)49-44(50)35-48-33-34-53-46(37-21-9-3-10-22-37,38-23-11-4-12-24-38)39-25-13-5-14-26-39/h3-32,43,48H,2,33-36H2,1H3,(H,49,50)/t43-/m0/s1
InChIKeyOIAXQOMPGKNMNX-QLKFWGTOSA-N
MW751.03 g/mol
LogP9.07
Rot. Bonds18

About ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate

ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate (PubChem CID 70282038) has the molecular formula C47H46N2O3S2 and a molecular weight of 751.03 g/mol. Its IUPAC name is ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
PubChem CID70282038
Molecular FormulaC47H46N2O3S2
Molecular Weight751.03 g/mol
Exact Mass750.29
IUPAC Nameethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H46N2O3S2/c1-2-52-45(51)43(36-54-47(40-27-15-6-16-28-40,41-29-17-7-18-30-41)42-31-19-8-20-32-42)49-44(50)35-48-33-34-53-46(37-21-9-3-10-22-37,38-23-11-4-12-24-38)39-25-13-5-14-26-39/h3-32,43,48H,2,33-36H2,1H3,(H,49,50)/t43-/m0/s1
InChIKeyOIAXQOMPGKNMNX-QLKFWGTOSA-N
XLogP9.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.03
LogP ≤ 59.07
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(2-tritylsulfanylethylamino)acetamide
CID 140602369
ethyl 2-[[1-[2-[(2-chloroacetyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoate
CID 118671616
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-tritylsulfanylpropanoic acid
CID 67647515
diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate
CID 99653819
N-(2-sulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
CID 89114679
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate
CID 139669851
ethyl (2R)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-tritylsulfanylpropanoate;hydrochloride
CID 139669850
2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate?
The IUPAC name of ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate (CID 70282038) is ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate is CCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate?
The InChIKey is OIAXQOMPGKNMNX-QLKFWGTOSA-N. The full InChI is InChI=1S/C47H46N2O3S2/c1-2-52-45(51)43(36-54-47(40-27-15-6-16-28-40,41-29-17-7-18-30-41)42-31-19-8-20-32-42)49-44(50)35-48-33-34-53-46(37-21-9-3-10-22-37,38-23-11-4-12-24-38)39-25-13-5-14-26-39/h3-32,43,48H,2,33-36H2,1H3,(H,49,50)/t43-/m0/s1.
What are the key properties of ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate?
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate has a molecular weight of 751.03 g/mol, XLogP of 9.07, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate is sourced from PubChem (CID 70282038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).