(2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid

C18H28N2O8 — CID 57302101

IUPAC(2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H](CC[C@@H](OC)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C18H28N2O8/c1-27-13(15(21)19-9-3-5-11(19)17(23)24)7-8-14(28-2)16(22)20-10-4-6-12(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12-,13-,14+/m1/s1
InChIKeyBFXWPLRNCRZHBQ-SYQHCUMBSA-N
MW400.43 g/mol
LogP-0.05
Rot. Bonds9

About (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 57302101) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID57302101
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name(2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H](CC[C@@H](OC)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C18H28N2O8/c1-27-13(15(21)19-9-3-5-11(19)17(23)24)7-8-14(28-2)16(22)20-10-4-6-12(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12-,13-,14+/m1/s1
InChIKeyBFXWPLRNCRZHBQ-SYQHCUMBSA-N
XLogP-0.05
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-(2-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 131497998
(2S)-1-[2-(3-methylbutoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365990
(2R)-1-[2-(3-methylbutoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371802
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
1-(2,3-dihydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 56605024

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid (CID 57302101) is (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid is CO[C@@H](CC[C@@H](OC)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BFXWPLRNCRZHBQ-SYQHCUMBSA-N. The full InChI is InChI=1S/C18H28N2O8/c1-27-13(15(21)19-9-3-5-11(19)17(23)24)7-8-14(28-2)16(22)20-10-4-6-12(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12-,13-,14+/m1/s1.
What are the key properties of (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of -0.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57302101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).