[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate

C31H34N6O5S — CID 175775333

IUPAC[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@@H]1CN(S(=O)(=O)NC(=O)N(Cc2ccccc2)Cc2ccccc2)C[C@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C31H34N6O5S/c1-3-13-28-22-37(23-31(28,34-35-32)29(38)42-24(2)27-18-11-6-12-19-27)43(40,41)33-30(39)36(20-25-14-7-4-8-15-25)21-26-16-9-5-10-17-26/h3-12,14-19,24,28H,1,13,20-23H2,2H3,(H,33,39)/t24-,28-,31-/m1/s1
InChIKeyOBAUBAHNPIBZSK-HVOSOHGQSA-N
MW602.72 g/mol
LogP5.50
Rot. Bonds12

About [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate

[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 175775333) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID175775333
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC Name[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@@H]1CN(S(=O)(=O)NC(=O)N(Cc2ccccc2)Cc2ccccc2)C[C@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C31H34N6O5S/c1-3-13-28-22-37(23-31(28,34-35-32)29(38)42-24(2)27-18-11-6-12-19-27)43(40,41)33-30(39)36(20-25-14-7-4-8-15-25)21-26-16-9-5-10-17-26/h3-12,14-19,24,28H,1,13,20-23H2,2H3,(H,33,39)/t24-,28-,31-/m1/s1
InChIKeyOBAUBAHNPIBZSK-HVOSOHGQSA-N
XLogP5.50
TPSA144.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate (CID 175775333) is [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@@H]1CN(S(=O)(=O)NC(=O)N(Cc2ccccc2)Cc2ccccc2)C[C@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is OBAUBAHNPIBZSK-HVOSOHGQSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-3-13-28-22-37(23-31(28,34-35-32)29(38)42-24(2)27-18-11-6-12-19-27)43(40,41)33-30(39)36(20-25-14-7-4-8-15-25)21-26-16-9-5-10-17-26/h3-12,14-19,24,28H,1,13,20-23H2,2H3,(H,33,39)/t24-,28-,31-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate?
[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 602.72 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 175775333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).