(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid

C26H49NO5 — CID 170172557

IUPAC(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCN1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C26H49NO5/c1-3-5-7-9-10-13-17-23(16-12-8-6-4-2)32-25(29)18-14-11-15-19-27-21-22(28)20-24(27)26(30)31/h22-24,28H,3-21H2,1-2H3,(H,30,31)/t22-,23?,24-/m0/s1
InChIKeyDCDBBZGFVPZBFT-OTKIHZFJSA-N
MW455.68 g/mol
LogP5.70
Rot. Bonds20

About (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid (PubChem CID 170172557) has the molecular formula C26H49NO5 and a molecular weight of 455.68 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
PubChem CID170172557
Molecular FormulaC26H49NO5
Molecular Weight455.68 g/mol
Exact Mass455.36
IUPAC Name(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCN1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C26H49NO5/c1-3-5-7-9-10-13-17-23(16-12-8-6-4-2)32-25(29)18-14-11-15-19-27-21-22(28)20-24(27)26(30)31/h22-24,28H,3-21H2,1-2H3,(H,30,31)/t22-,23?,24-/m0/s1
InChIKeyDCDBBZGFVPZBFT-OTKIHZFJSA-N
XLogP5.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-1-(6-oxo-6-tridecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170165440
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576
pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate
CID 175933574
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
icosan-8-yl dodecanoate
CID 175390267
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid (CID 170172557) is (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid is CCCCCCCCC(CCCCCC)OC(=O)CCCCCN1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DCDBBZGFVPZBFT-OTKIHZFJSA-N. The full InChI is InChI=1S/C26H49NO5/c1-3-5-7-9-10-13-17-23(16-12-8-6-4-2)32-25(29)18-14-11-15-19-27-21-22(28)20-24(27)26(30)31/h22-24,28H,3-21H2,1-2H3,(H,30,31)/t22-,23?,24-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid has a molecular weight of 455.68 g/mol, XLogP of 5.70, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170172557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).