[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C21H22N2O4S — CID 9491795

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(NC1CC1)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c24-19(22-15-10-11-15)18(14-6-2-1-3-7-14)27-21(26)16-8-4-12-23(16)20(25)17-9-5-13-28-17/h1-3,5-7,9,13,15-16,18H,4,8,10-12H2,(H,22,24)/t16-,18-/m0/s1
InChIKeyPTAURCXNMWZDDW-WMZOPIPTSA-N
MW398.48 g/mol
LogP2.92
Rot. Bonds6

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 9491795) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID9491795
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(NC1CC1)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c24-19(22-15-10-11-15)18(14-6-2-1-3-7-14)27-21(26)16-8-4-12-23(16)20(25)17-9-5-13-28-17/h1-3,5-7,9,13,15-16,18H,4,8,10-12H2,(H,22,24)/t16-,18-/m0/s1
InChIKeyPTAURCXNMWZDDW-WMZOPIPTSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-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

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835492
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 55390691
(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18163760
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7533281
N-(4-hydroxycyclohexyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844706
N-[(1S)-2-hydroxy-1-phenylethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 136580816
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
N-[2-(dimethylamino)-2-phenylethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844749
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
N-piperidin-4-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxamide;hydrochloride
CID 119386471
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 9491795) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(NC1CC1)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccccc1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PTAURCXNMWZDDW-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-19(22-15-10-11-15)18(14-6-2-1-3-7-14)27-21(26)16-8-4-12-23(16)20(25)17-9-5-13-28-17/h1-3,5-7,9,13,15-16,18H,4,8,10-12H2,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 9491795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).