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

C21H37N3O5 — CID 18635452

IUPAC(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1
InChIInChI=1S/C21H37N3O5/c1-2-3-4-5-9-15-14-16(19(26)29-15)21(20(27)28)11-8-13-24(21)18(25)17(23)10-6-7-12-22/h15-17H,2-14,22-23H2,1H3,(H,27,28)/t15?,16?,17-,21+/m0/s1
InChIKeyYVOFXJIRQNXWJV-ABLAWYLBSA-N
MW411.54 g/mol
LogP1.79
Rot. Bonds12

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

(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 18635452) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID18635452
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1
InChIInChI=1S/C21H37N3O5/c1-2-3-4-5-9-15-14-16(19(26)29-15)21(20(27)28)11-8-13-24(21)18(25)17(23)10-6-7-12-22/h15-17H,2-14,22-23H2,1H3,(H,27,28)/t15?,16?,17-,21+/m0/s1
InChIKeyYVOFXJIRQNXWJV-ABLAWYLBSA-N
XLogP1.79
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 51.79
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-(5-hexyl-2-oxooxolan-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

Related Compounds

(2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18635449
(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18635450
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 18635451
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 18635453
(2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18637551
ethyl 3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-2-hydroxyacetyl]octanoate
CID 18639520
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 56989088
tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate
CID 57130139
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 57137675
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-hexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 57163696
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-butyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 57315439
(2S)-1-[(2S)-2-aminopropanoyl]-2-cycloheptyl-3-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 69625640

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid (CID 18635452) is (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid is CCCCCCC1CC([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-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is YVOFXJIRQNXWJV-ABLAWYLBSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-2-3-4-5-9-15-14-16(19(26)29-15)21(20(27)28)11-8-13-24(21)18(25)17(23)10-6-7-12-22/h15-17H,2-14,22-23H2,1H3,(H,27,28)/t15?,16?,17-,21+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 1.79, 12 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-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18635452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).