prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate

C29H30N2O3S — CID 19971494

IUPACprop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1CC(N)=O
InChIInChI=1S/C29H30N2O3S/c1-2-18-34-28(33)31-21-26(19-25(31)20-27(30)32)35-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2,(H2,30,32)
InChIKeyXGUNMXGZHFQRKM-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.35
Rot. Bonds9

About prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 19971494) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID19971494
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Nameprop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1CC(N)=O
InChIInChI=1S/C29H30N2O3S/c1-2-18-34-28(33)31-21-26(19-25(31)20-27(30)32)35-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2,(H2,30,32)
InChIKeyXGUNMXGZHFQRKM-UHFFFAOYSA-N
XLogP5.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-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 prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 19971494) is prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1CC(N)=O.
What is the InChIKey of prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is XGUNMXGZHFQRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-2-18-34-28(33)31-21-26(19-25(31)20-27(30)32)35-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2,(H2,30,32).
What are the key properties of prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-amino-2-oxoethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 19971494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).