tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C55H59FN4O4S2 — CID 154072732

IUPACtert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)ccc1CCc1ccc(F)cc1)C(=O)Cc1ccccn1
InChIInChI=1S/C55H59FN4O4S2/c1-54(2,3)64-53(63)60-38-48(66-55(41-16-8-5-9-17-41,42-18-10-6-11-19-42)43-20-12-7-13-21-43)36-47(60)37-58-46-30-27-40(26-23-39-24-28-44(56)29-25-39)49(34-46)52(62)59-50(31-33-65-4)51(61)35-45-22-14-15-32-57-45/h5-22,24-25,27-30,32,34,47-48,50,58H,23,26,31,33,35-38H2,1-4H3,(H,59,62)/t47-,48-,50-/m0/s1
InChIKeyJPSZIDWVPRMMIA-KMJBCNTFSA-N
MW923.23 g/mol
LogP11.18
Rot. Bonds19

About tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 154072732) has the molecular formula C55H59FN4O4S2 and a molecular weight of 923.23 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID154072732
Molecular FormulaC55H59FN4O4S2
Molecular Weight923.23 g/mol
Exact Mass922.40
IUPAC Nametert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)ccc1CCc1ccc(F)cc1)C(=O)Cc1ccccn1
InChIInChI=1S/C55H59FN4O4S2/c1-54(2,3)64-53(63)60-38-48(66-55(41-16-8-5-9-17-41,42-18-10-6-11-19-42)43-20-12-7-13-21-43)36-47(60)37-58-46-30-27-40(26-23-39-24-28-44(56)29-25-39)49(34-46)52(62)59-50(31-33-65-4)51(61)35-45-22-14-15-32-57-45/h5-22,24-25,27-30,32,34,47-48,50,58H,23,26,31,33,35-38H2,1-4H3,(H,59,62)/t47-,48-,50-/m0/s1
InChIKeyJPSZIDWVPRMMIA-KMJBCNTFSA-N
XLogP11.18
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.23
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 154072732) is tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is CSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)ccc1CCc1ccc(F)cc1)C(=O)Cc1ccccn1.
What is the InChIKey of tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is JPSZIDWVPRMMIA-KMJBCNTFSA-N. The full InChI is InChI=1S/C55H59FN4O4S2/c1-54(2,3)64-53(63)60-38-48(66-55(41-16-8-5-9-17-41,42-18-10-6-11-19-42)43-20-12-7-13-21-43)36-47(60)37-58-46-30-27-40(26-23-39-24-28-44(56)29-25-39)49(34-46)52(62)59-50(31-33-65-4)51(61)35-45-22-14-15-32-57-45/h5-22,24-25,27-30,32,34,47-48,50,58H,23,26,31,33,35-38H2,1-4H3,(H,59,62)/t47-,48-,50-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 923.23 g/mol, XLogP of 11.18, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(3S)-5-methylsulfanyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154072732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).