diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate

C50H50N2O5S — CID 99653819

IUPACdiethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C50H50N2O5S/c1-3-56-46(53)36-35-44(48(55)57-4-2)51-47(54)45(52-49(38-23-11-5-12-24-38,39-25-13-6-14-26-39)40-27-15-7-16-28-40)37-58-50(41-29-17-8-18-30-41,42-31-19-9-20-32-42)43-33-21-10-22-34-43/h5-34,44-45,52H,3-4,35-37H2,1-2H3,(H,51,54)/t44-,45+/m1/s1
InChIKeyHXQMEXBMQABZTD-UVTBUIGASA-N
MW791.03 g/mol
LogP9.05
Rot. Bonds19

About diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate

diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate (PubChem CID 99653819) has the molecular formula C50H50N2O5S and a molecular weight of 791.03 g/mol. Its IUPAC name is diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate
PubChem CID99653819
Molecular FormulaC50H50N2O5S
Molecular Weight791.03 g/mol
Exact Mass790.34
IUPAC Namediethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C50H50N2O5S/c1-3-56-46(53)36-35-44(48(55)57-4-2)51-47(54)45(52-49(38-23-11-5-12-24-38,39-25-13-6-14-26-39)40-27-15-7-16-28-40)37-58-50(41-29-17-8-18-30-41,42-31-19-9-20-32-42)43-33-21-10-22-34-43/h5-34,44-45,52H,3-4,35-37H2,1-2H3,(H,51,54)/t44-,45+/m1/s1
InChIKeyHXQMEXBMQABZTD-UVTBUIGASA-N
XLogP9.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.03
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
CID 70282038
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 125114436
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
diethyl 2-anilinopentanedioate
CID 138963632
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
CID 45355295
(2S)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175945312
ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate (CID 99653819) is diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate?
The InChIKey is HXQMEXBMQABZTD-UVTBUIGASA-N. The full InChI is InChI=1S/C50H50N2O5S/c1-3-56-46(53)36-35-44(48(55)57-4-2)51-47(54)45(52-49(38-23-11-5-12-24-38,39-25-13-6-14-26-39)40-27-15-7-16-28-40)37-58-50(41-29-17-8-18-30-41,42-31-19-9-20-32-42)43-33-21-10-22-34-43/h5-34,44-45,52H,3-4,35-37H2,1-2H3,(H,51,54)/t44-,45+/m1/s1.
What are the key properties of diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate?
diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate has a molecular weight of 791.03 g/mol, XLogP of 9.05, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate is sourced from PubChem (CID 99653819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).