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

C19H33N3O5 — CID 18635449

IUPAC(2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1
InChIInChI=1S/C19H33N3O5/c1-2-3-7-13-12-14(17(24)27-13)19(18(25)26)9-6-11-22(19)16(23)15(21)8-4-5-10-20/h13-15H,2-12,20-21H2,1H3,(H,25,26)/t13?,14?,15-,19+/m0/s1
InChIKeyGNBPNVLPKNZZKW-CALVRSAPSA-N
MW383.49 g/mol
LogP1.01
Rot. Bonds10

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

(2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18635449) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18635449
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Name(2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1
InChIInChI=1S/C19H33N3O5/c1-2-3-7-13-12-14(17(24)27-13)19(18(25)26)9-6-11-22(19)16(23)15(21)8-4-5-10-20/h13-15H,2-12,20-21H2,1H3,(H,25,26)/t13?,14?,15-,19+/m0/s1
InChIKeyGNBPNVLPKNZZKW-CALVRSAPSA-N
XLogP1.01
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (CID 18635449) is (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is CCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1.
What is the InChIKey of (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GNBPNVLPKNZZKW-CALVRSAPSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-2-3-7-13-12-14(17(24)27-13)19(18(25)26)9-6-11-22(19)16(23)15(21)8-4-5-10-20/h13-15H,2-12,20-21H2,1H3,(H,25,26)/t13?,14?,15-,19+/m0/s1.
What are the key properties of (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-butyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18635449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).