tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate

C21H30N4O3S — CID 111908395

IUPACtert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C21H30N4O3S/c1-21(2,3)28-20(26)25-11-9-16(15-25)24-19(23-14-18-7-5-13-29-18)22-10-8-17-6-4-12-27-17/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyVZRDMFNSOPOZMN-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 111908395) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate
PubChem CID111908395
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Nametert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1
InChIInChI=1S/C21H30N4O3S/c1-21(2,3)28-20(26)25-11-9-16(15-25)24-19(23-14-18-7-5-13-29-18)22-10-8-17-6-4-12-27-17/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyVZRDMFNSOPOZMN-UHFFFAOYSA-N
XLogP3.63
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]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

Related Compounds

1-[2-(furan-2-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)cyclohexyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060808
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056916
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110056472
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110055510
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
tert-butyl N-[1-cyclopropyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110051281
1-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)-2-(thiophen-2-ylmethyl)guanidine
CID 110060938
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060310
tert-butyl (3R)-3-(thiophen-2-ylmethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 95765272
1-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110056178
1-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110058690
1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110059337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate (CID 111908395) is tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N/C(=N/Cc2cccs2)NCCc2ccco2)C1.
What is the InChIKey of tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VZRDMFNSOPOZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-21(2,3)28-20(26)25-11-9-16(15-25)24-19(23-14-18-7-5-13-29-18)22-10-8-17-6-4-12-27-17/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 111908395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).