(2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid

C22H30N2O6 — CID 163674694

IUPAC(2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)c1cc(O[C@@H]2CN[C@H](C(=O)O)C2)cc(C(=O)NC2CCCCCCCC2)c1
InChIInChI=1S/C22H30N2O6/c25-20(24-16-7-5-3-1-2-4-6-8-16)14-9-15(21(26)27)11-17(10-14)30-18-12-19(22(28)29)23-13-18/h9-11,16,18-19,23H,1-8,12-13H2,(H,24,25)(H,26,27)(H,28,29)/t18-,19-/m0/s1
InChIKeyJFQLGUCJCHOHBB-OALUTQOASA-N
MW418.49 g/mol
LogP2.81
Rot. Bonds6

About (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 163674694) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID163674694
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name(2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)c1cc(O[C@@H]2CN[C@H](C(=O)O)C2)cc(C(=O)NC2CCCCCCCC2)c1
InChIInChI=1S/C22H30N2O6/c25-20(24-16-7-5-3-1-2-4-6-8-16)14-9-15(21(26)27)11-17(10-14)30-18-12-19(22(28)29)23-13-18/h9-11,16,18-19,23H,1-8,12-13H2,(H,24,25)(H,26,27)(H,28,29)/t18-,19-/m0/s1
InChIKeyJFQLGUCJCHOHBB-OALUTQOASA-N
XLogP2.81
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[3-carboxy-5-(methylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 70944504
N-cyclopentyl-3,5-dimethoxybenzamide
CID 2303723
3,5-diamino-N-cyclooctylbenzamide
CID 61092511
3-N-cyclopentyl-5-N-cyclopropylpyridine-3,5-dicarboxamide
CID 109101527
3-(cyclohexylcarbamoyl)-4-oxo-1H-quinoline-6-carboxylic acid
CID 10018505
N-cyclohexyl-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102478
5-(azepane-1-carbonyl)-N-cyclopentylpyridine-3-carboxamide
CID 109102737
N-cycloheptyl-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102544
N-cyclopentyl-3-piperidin-4-yl-5-(trifluoromethoxy)benzamide
CID 166176272
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
5-(cyclooctylcarbamoyl)furan-3-carboxylic acid
CID 104607014
N-cyclopentyl-3-phenoxybenzamide
CID 2684460

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid (CID 163674694) is (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid is O=C(O)c1cc(O[C@@H]2CN[C@H](C(=O)O)C2)cc(C(=O)NC2CCCCCCCC2)c1.
What is the InChIKey of (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is JFQLGUCJCHOHBB-OALUTQOASA-N. The full InChI is InChI=1S/C22H30N2O6/c25-20(24-16-7-5-3-1-2-4-6-8-16)14-9-15(21(26)27)11-17(10-14)30-18-12-19(22(28)29)23-13-18/h9-11,16,18-19,23H,1-8,12-13H2,(H,24,25)(H,26,27)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-carboxy-5-(cyclononylcarbamoyl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163674694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).