[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C20H21N3O5S — CID 7873866

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C20H21N3O5S/c21-18(26)15-7-9-29-19(15)22-16(24)12-28-20(27)14-10-17(25)23(11-14)8-6-13-4-2-1-3-5-13/h1-5,7,9,14H,6,8,10-12H2,(H2,21,26)(H,22,24)/t14-/m0/s1
InChIKeyJVBSANGSRFIXSO-AWEZNQCLSA-N
MW415.47 g/mol
LogP1.42
Rot. Bonds8

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 7873866) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID7873866
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C20H21N3O5S/c21-18(26)15-7-9-29-19(15)22-16(24)12-28-20(27)14-10-17(25)23(11-14)8-6-13-4-2-1-3-5-13/h1-5,7,9,14H,6,8,10-12H2,(H2,21,26)(H,22,24)/t14-/m0/s1
InChIKeyJVBSANGSRFIXSO-AWEZNQCLSA-N
XLogP1.42
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
[2-(tert-butylamino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898524
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898498
[2-(4-acetylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898719
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898662
[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898741
[2-(benzylcarbamoylamino)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898505
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898458
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898688
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 41153213

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 7873866) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is NC(=O)c1ccsc1NC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is JVBSANGSRFIXSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O5S/c21-18(26)15-7-9-29-19(15)22-16(24)12-28-20(27)14-10-17(25)23(11-14)8-6-13-4-2-1-3-5-13/h1-5,7,9,14H,6,8,10-12H2,(H2,21,26)(H,22,24)/t14-/m0/s1.
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 7873866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).