(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid

C28H29NO4 — CID 71604416

IUPAC(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4/c30-27(26(22-14-6-2-7-15-22)23-16-8-3-9-17-23)29-20-24(19-25(29)28(31)32)33-18-10-13-21-11-4-1-5-12-21/h1-9,11-12,14-17,24-26H,10,13,18-20H2,(H,31,32)/t24-,25-/m0/s1
InChIKeyOSURWJVNFXMFKH-DQEYMECFSA-N
MW443.54 g/mol
LogP4.52
Rot. Bonds9

About (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid

(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid (PubChem CID 71604416) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid
PubChem CID71604416
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4/c30-27(26(22-14-6-2-7-15-22)23-16-8-3-9-17-23)29-20-24(19-25(29)28(31)32)33-18-10-13-21-11-4-1-5-12-21/h1-9,11-12,14-17,24-26H,10,13,18-20H2,(H,31,32)/t24-,25-/m0/s1
InChIKeyOSURWJVNFXMFKH-DQEYMECFSA-N
XLogP4.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid (CID 71604416) is (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is OSURWJVNFXMFKH-DQEYMECFSA-N. The full InChI is InChI=1S/C28H29NO4/c30-27(26(22-14-6-2-7-15-22)23-16-8-3-9-17-23)29-20-24(19-25(29)28(31)32)33-18-10-13-21-11-4-1-5-12-21/h1-9,11-12,14-17,24-26H,10,13,18-20H2,(H,31,32)/t24-,25-/m0/s1.
What are the key properties of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71604416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).