tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate

C25H28N4O2S — CID 157314264

IUPACtert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H28N4O2S/c1-25(2,3)31-24(30)29-15-20(17-8-5-4-6-9-17)22(16-29)28-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3,(H2,27,28,32)/t20-,22+/m0/s1
InChIKeyFTEPKYWERYNFGV-RBBKRZOGSA-N
MW448.59 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 157314264) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate
PubChem CID157314264
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Nametert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H28N4O2S/c1-25(2,3)31-24(30)29-15-20(17-8-5-4-6-9-17)22(16-29)28-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3,(H2,27,28,32)/t20-,22+/m0/s1
InChIKeyFTEPKYWERYNFGV-RBBKRZOGSA-N
XLogP4.92
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate (CID 157314264) is tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is FTEPKYWERYNFGV-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-25(2,3)31-24(30)29-15-20(17-8-5-4-6-9-17)22(16-29)28-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21/h4-14,20,22H,15-16H2,1-3H3,(H2,27,28,32)/t20-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 157314264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).