(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide

C16H24N4O4S — CID 72883403

IUPAC(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CO)CN1CC(=O)NCc1cccs1
InChIInChI=1S/C16H24N4O4S/c1-2-17-16(24)13-6-11(19-15(23)10-21)8-20(13)9-14(22)18-7-12-4-3-5-25-12/h3-5,11,13,21H,2,6-10H2,1H3,(H,17,24)(H,18,22)(H,19,23)/t11-,13-/m0/s1
InChIKeyXWLBJYUKYQIDBG-AAEUAGOBSA-N
MW368.46 g/mol
LogP-0.95
Rot. Bonds8

About (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 72883403) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID72883403
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CO)CN1CC(=O)NCc1cccs1
InChIInChI=1S/C16H24N4O4S/c1-2-17-16(24)13-6-11(19-15(23)10-21)8-20(13)9-14(22)18-7-12-4-3-5-25-12/h3-5,11,13,21H,2,6-10H2,1H3,(H,17,24)(H,18,22)(H,19,23)/t11-,13-/m0/s1
InChIKeyXWLBJYUKYQIDBG-AAEUAGOBSA-N
XLogP-0.95
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide (CID 72883403) is (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)CO)CN1CC(=O)NCc1cccs1.
What is the InChIKey of (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XWLBJYUKYQIDBG-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-2-17-16(24)13-6-11(19-15(23)10-21)8-20(13)9-14(22)18-7-12-4-3-5-25-12/h3-5,11,13,21H,2,6-10H2,1H3,(H,17,24)(H,18,22)(H,19,23)/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 368.46 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72883403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).