(2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C14H22N4O5 — CID 22818435

IUPAC(2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C14H22N4O5/c1-7(19)11(17-13(22)8-4-5-10(20)16-8)14(23)18-6-2-3-9(18)12(15)21/h7-9,11,19H,2-6H2,1H3,(H2,15,21)(H,16,20)(H,17,22)/t7-,8+,9+,11+/m1/s1
InChIKeyOSMPUQHWTMGLRF-HJGDQZAQSA-N
MW326.35 g/mol
LogP-2.39
Rot. Bonds5

About (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 22818435) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID22818435
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name(2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C14H22N4O5/c1-7(19)11(17-13(22)8-4-5-10(20)16-8)14(23)18-6-2-3-9(18)12(15)21/h7-9,11,19H,2-6H2,1H3,(H2,15,21)(H,16,20)(H,17,22)/t7-,8+,9+,11+/m1/s1
InChIKeyOSMPUQHWTMGLRF-HJGDQZAQSA-N
XLogP-2.39
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 22818435) is (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is OSMPUQHWTMGLRF-HJGDQZAQSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-7(19)11(17-13(22)8-4-5-10(20)16-8)14(23)18-6-2-3-9(18)12(15)21/h7-9,11,19H,2-6H2,1H3,(H2,15,21)(H,16,20)(H,17,22)/t7-,8+,9+,11+/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 326.35 g/mol, XLogP of -2.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 22818435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).