(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid

C20H35N3O5 — CID 18635453

IUPAC(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1
InChIInChI=1S/C20H35N3O5/c1-2-3-4-8-14-13-15(18(25)28-14)20(19(26)27)10-7-12-23(20)17(24)16(22)9-5-6-11-21/h14-16H,2-13,21-22H2,1H3,(H,26,27)/t14?,15?,16-,20+/m0/s1
InChIKeyLSJJNTZUMFLMNJ-SAONEMICSA-N
MW397.52 g/mol
LogP1.40
Rot. Bonds11

About (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 18635453) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID18635453
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Name(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1
InChIInChI=1S/C20H35N3O5/c1-2-3-4-8-14-13-15(18(25)28-14)20(19(26)27)10-7-12-23(20)17(24)16(22)9-5-6-11-21/h14-16H,2-13,21-22H2,1H3,(H,26,27)/t14?,15?,16-,20+/m0/s1
InChIKeyLSJJNTZUMFLMNJ-SAONEMICSA-N
XLogP1.40
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)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 (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid (CID 18635453) is (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid is CCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1.
What is the InChIKey of (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is LSJJNTZUMFLMNJ-SAONEMICSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-2-3-4-8-14-13-15(18(25)28-14)20(19(26)27)10-7-12-23(20)17(24)16(22)9-5-6-11-21/h14-16H,2-13,21-22H2,1H3,(H,26,27)/t14?,15?,16-,20+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 1.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18635453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).