(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C20H26N2O4 — CID 155556394

IUPAC(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C20H26N2O4/c23-18(12-4-9-15-7-2-1-3-8-15)21-13-5-10-16(21)19(24)22-14-6-11-17(22)20(25)26/h1-3,7-8,16-17H,4-6,9-14H2,(H,25,26)/t16-,17-/m0/s1
InChIKeyUHJCOKBUMCCUPH-IRXDYDNUSA-N
MW358.44 g/mol
LogP2.08
Rot. Bonds6

About (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 155556394) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID155556394
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C20H26N2O4/c23-18(12-4-9-15-7-2-1-3-8-15)21-13-5-10-16(21)19(24)22-14-6-11-17(22)20(25)26/h1-3,7-8,16-17H,4-6,9-14H2,(H,25,26)/t16-,17-/m0/s1
InChIKeyUHJCOKBUMCCUPH-IRXDYDNUSA-N
XLogP2.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 155556394) is (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UHJCOKBUMCCUPH-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-18(12-4-9-15-7-2-1-3-8-15)21-13-5-10-16(21)19(24)22-14-6-11-17(22)20(25)26/h1-3,7-8,16-17H,4-6,9-14H2,(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155556394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).