(2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid

C37H71NO4 — CID 159872943

IUPAC(2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC[C@@]1(C(=O)O)C[C@@H](O)CN1C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(36(41)42)32-34(39)33-38(37)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,39H,3-33H2,1-2H3,(H,41,42)/t34-,37+/m1/s1
InChIKeyNSNRBCFTRWSAAQ-BLPFIKBVSA-N
MW593.98 g/mol
LogP10.76
Rot. Bonds30

About (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 159872943) has the molecular formula C37H71NO4 and a molecular weight of 593.98 g/mol. Its IUPAC name is (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID159872943
Molecular FormulaC37H71NO4
Molecular Weight593.98 g/mol
Exact Mass593.54
IUPAC Name(2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC[C@@]1(C(=O)O)C[C@@H](O)CN1C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(36(41)42)32-34(39)33-38(37)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,39H,3-33H2,1-2H3,(H,41,42)/t34-,37+/m1/s1
InChIKeyNSNRBCFTRWSAAQ-BLPFIKBVSA-N
XLogP10.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 510.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 115276032
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1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
1-[4-(methylamino)butanoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106976148
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 159872943) is (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC[C@@]1(C(=O)O)C[C@@H](O)CN1C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NSNRBCFTRWSAAQ-BLPFIKBVSA-N. The full InChI is InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(36(41)42)32-34(39)33-38(37)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,39H,3-33H2,1-2H3,(H,41,42)/t34-,37+/m1/s1.
What are the key properties of (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 593.98 g/mol, XLogP of 10.76, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159872943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).