tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate

C35H37Cl2N3O6S2 — CID 24828966

IUPACtert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C35H37Cl2N3O6S2/c1-35(2,3)46-34(41)38-24-30(39(22-26-14-6-4-7-15-26)47(42,43)32-20-12-10-18-28(32)36)31(25-38)40(23-27-16-8-5-9-17-27)48(44,45)33-21-13-11-19-29(33)37/h4-21,30-31H,22-25H2,1-3H3/t30-,31-/m0/s1
InChIKeyZWNVTVGNZUDITI-CONSDPRKSA-N
MW730.74 g/mol
LogP7.06
Rot. Bonds10

About tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 24828966) has the molecular formula C35H37Cl2N3O6S2 and a molecular weight of 730.74 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID24828966
Molecular FormulaC35H37Cl2N3O6S2
Molecular Weight730.74 g/mol
Exact Mass729.15
IUPAC Nametert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)C1
InChIInChI=1S/C35H37Cl2N3O6S2/c1-35(2,3)46-34(41)38-24-30(39(22-26-14-6-4-7-15-26)47(42,43)32-20-12-10-18-28(32)36)31(25-38)40(23-27-16-8-5-9-17-27)48(44,45)33-21-13-11-19-29(33)37/h4-21,30-31H,22-25H2,1-3H3/t30-,31-/m0/s1
InChIKeyZWNVTVGNZUDITI-CONSDPRKSA-N
XLogP7.06
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.74
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate (CID 24828966) is tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2Cl)C1.
What is the InChIKey of tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is ZWNVTVGNZUDITI-CONSDPRKSA-N. The full InChI is InChI=1S/C35H37Cl2N3O6S2/c1-35(2,3)46-34(41)38-24-30(39(22-26-14-6-4-7-15-26)47(42,43)32-20-12-10-18-28(32)36)31(25-38)40(23-27-16-8-5-9-17-27)48(44,45)33-21-13-11-19-29(33)37/h4-21,30-31H,22-25H2,1-3H3/t30-,31-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 730.74 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24828966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).