(2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane

C53H58N2O3S2 — CID 91087299

IUPAC(2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane
SMILESCCC.CC[C@H](NC(=O)[C@@H](C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C50H50N2O3S2.C3H8/c1-4-45(51-47(54)37(2)35-56-49(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41)48(55)52-46(38(3)53)36-57-50(42-29-17-8-18-30-42,43-31-19-9-20-32-43)44-33-21-10-22-34-44;1-3-2/h5-34,37,45-46H,4,35-36H2,1-3H3,(H,51,54)(H,52,55);3H2,1-2H3/t37-,45-,46-;/m0./s1
InChIKeyZQFRDCCAXNLOPY-FNZRUSNCSA-N
MW835.19 g/mol
LogP11.46
Rot. Bonds18

About (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane

(2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane (PubChem CID 91087299) has the molecular formula C53H58N2O3S2 and a molecular weight of 835.19 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane
PubChem CID91087299
Molecular FormulaC53H58N2O3S2
Molecular Weight835.19 g/mol
Exact Mass834.39
IUPAC Name(2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane
SMILESCCC.CC[C@H](NC(=O)[C@@H](C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C50H50N2O3S2.C3H8/c1-4-45(51-47(54)37(2)35-56-49(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41)48(55)52-46(38(3)53)36-57-50(42-29-17-8-18-30-42,43-31-19-9-20-32-43)44-33-21-10-22-34-44;1-3-2/h5-34,37,45-46H,4,35-36H2,1-3H3,(H,51,54)(H,52,55);3H2,1-2H3/t37-,45-,46-;/m0./s1
InChIKeyZQFRDCCAXNLOPY-FNZRUSNCSA-N
XLogP11.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.19
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane?
The IUPAC name of (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane (CID 91087299) is (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane.
What is the SMILES notation for (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane?
The canonical SMILES for (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane is CCC.CC[C@H](NC(=O)[C@@H](C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane?
The InChIKey is ZQFRDCCAXNLOPY-FNZRUSNCSA-N. The full InChI is InChI=1S/C50H50N2O3S2.C3H8/c1-4-45(51-47(54)37(2)35-56-49(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41)48(55)52-46(38(3)53)36-57-50(42-29-17-8-18-30-42,43-31-19-9-20-32-43)44-33-21-10-22-34-44;1-3-2/h5-34,37,45-46H,4,35-36H2,1-3H3,(H,51,54)(H,52,55);3H2,1-2H3/t37-,45-,46-;/m0./s1.
What are the key properties of (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane?
(2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane has a molecular weight of 835.19 g/mol, XLogP of 11.46, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane is sourced from PubChem (CID 91087299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).