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

C22H39N3O5 — CID 18635451

IUPAC(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1
InChIInChI=1S/C22H39N3O5/c1-2-3-4-5-6-10-16-15-17(20(27)30-16)22(21(28)29)12-9-14-25(22)19(26)18(24)11-7-8-13-23/h16-18H,2-15,23-24H2,1H3,(H,28,29)/t16?,17?,18-,22+/m0/s1
InChIKeyAPONGSORZOSZNE-PNXXNBOHSA-N
MW425.57 g/mol
LogP2.18
Rot. Bonds13

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

(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 18635451) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID18635451
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC Name(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCC1CC([C@@]2(C(=O)O)CCCN2C(=O)[C@@H](N)CCCCN)C(=O)O1
InChIInChI=1S/C22H39N3O5/c1-2-3-4-5-6-10-16-15-17(20(27)30-16)22(21(28)29)12-9-14-25(22)19(26)18(24)11-7-8-13-23/h16-18H,2-15,23-24H2,1H3,(H,28,29)/t16?,17?,18-,22+/m0/s1
InChIKeyAPONGSORZOSZNE-PNXXNBOHSA-N
XLogP2.18
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.18
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)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid (CID 18635451) is (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid is CCCCCCCC1CC([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-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is APONGSORZOSZNE-PNXXNBOHSA-N. The full InChI is InChI=1S/C22H39N3O5/c1-2-3-4-5-6-10-16-15-17(20(27)30-16)22(21(28)29)12-9-14-25(22)19(26)18(24)11-7-8-13-23/h16-18H,2-15,23-24H2,1H3,(H,28,29)/t16?,17?,18-,22+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(5-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 425.57 g/mol, XLogP of 2.18, 13 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-heptyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18635451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).