(2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

C22H42N4O5 — CID 18637551

IUPAC(2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H](CCCCCCCN)[C@@]1(C(=O)O)CCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C22H42N4O5/c1-2-31-20(28)17(11-6-4-3-5-8-14-23)22(21(29)30)13-10-16-26(22)19(27)18(25)12-7-9-15-24/h17-18H,2-16,23-25H2,1H3,(H,29,30)/t17-,18+,22-/m1/s1
InChIKeyKOHXTXWOOXWFQW-KGVIQGDOSA-N
MW442.60 g/mol
LogP1.37
Rot. Bonds16

About (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

(2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18637551) has the molecular formula C22H42N4O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18637551
Molecular FormulaC22H42N4O5
Molecular Weight442.60 g/mol
Exact Mass442.32
IUPAC Name(2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H](CCCCCCCN)[C@@]1(C(=O)O)CCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C22H42N4O5/c1-2-31-20(28)17(11-6-4-3-5-8-14-23)22(21(29)30)13-10-16-26(22)19(27)18(25)12-7-9-15-24/h17-18H,2-16,23-25H2,1H3,(H,29,30)/t17-,18+,22-/m1/s1
InChIKeyKOHXTXWOOXWFQW-KGVIQGDOSA-N
XLogP1.37
TPSA161.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Microcolin M
CID 139291861
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927640
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927644
(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-(5-hexyl-2-oxooxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 18635452
(2R)-1-[(2S)-2,6-diaminohexanoyl]-2-(2-oxo-5-pentyloxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 18635453
(2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18637548
(2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18637549
(2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18637550
(2R)-1-[(2S)-2-(carboxymethylamino)propanoyl]-2-cyclohexylpyrrolidine-2-carboxylic acid
CID 53999922

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (CID 18637551) is (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@@H](CCCCCCCN)[C@@]1(C(=O)O)CCCN1C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KOHXTXWOOXWFQW-KGVIQGDOSA-N. The full InChI is InChI=1S/C22H42N4O5/c1-2-31-20(28)17(11-6-4-3-5-8-14-23)22(21(29)30)13-10-16-26(22)19(27)18(25)12-7-9-15-24/h17-18H,2-16,23-25H2,1H3,(H,29,30)/t17-,18+,22-/m1/s1.
What are the key properties of (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 442.60 g/mol, XLogP of 1.37, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18637551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).