(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide

C31H60N2O3 — CID 11591557

IUPAC(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C31H60N2O3/c1-3-5-7-9-11-13-15-16-18-20-22-24-30(35)33-27-28(34)26-29(33)31(36)32-25-23-21-19-17-14-12-10-8-6-4-2/h28-29,34H,3-27H2,1-2H3,(H,32,36)/t28-,29+/m0/s1
InChIKeyKTIWEIALYFSUBG-URLMMPGGSA-N
MW508.83 g/mol
LogP7.69
Rot. Bonds24

About (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide

(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide (PubChem CID 11591557) has the molecular formula C31H60N2O3 and a molecular weight of 508.83 g/mol. Its IUPAC name is (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
PubChem CID11591557
Molecular FormulaC31H60N2O3
Molecular Weight508.83 g/mol
Exact Mass508.46
IUPAC Name(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C31H60N2O3/c1-3-5-7-9-11-13-15-16-18-20-22-24-30(35)33-27-28(34)26-29(33)31(36)32-25-23-21-19-17-14-12-10-8-6-4-2/h28-29,34H,3-27H2,1-2H3,(H,32,36)/t28-,29+/m0/s1
InChIKeyKTIWEIALYFSUBG-URLMMPGGSA-N
XLogP7.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 57.69
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

(4r)-1-Acetyl-4-Hydroxy-N-Methyl-L-Prolinamide
CID 10797632
N-methyl-alanine tripeptide inhibitor, 2b
CID 44143250
(2S)-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]pentanediamide
CID 511574
(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methyl-propanoyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]pentanediamide
CID 511577
(2S)-6-amino-2-[[1-[2-(dodecanoylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
CID 118726895
palmitoyl-Gly-DL-xiHyp-Lys-OH
CID 118726896
palmitoyl-Gly-DL-xiHyp-Lys-NH2
CID 118726897
stearoyl-Gly-DL-xiHyp-Lys-OH
CID 118726898
Ac-Gly-Gly-DL-xiHyp-Lys-OH
CID 118726899
lauroyl-Gly-Gly-DL-xiHyp-Lys-OH
CID 118726900
stearoyl-Gly-Gly-DL-xiHyp-Lys-OH
CID 118726901
(2R)-2-[[1-(2-acetamidoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-aminohexanoic acid
CID 118726904

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide (CID 11591557) is (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide is CCCCCCCCCCCCCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCCCCCCCCCCCC.
What is the InChIKey of (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide?
The InChIKey is KTIWEIALYFSUBG-URLMMPGGSA-N. The full InChI is InChI=1S/C31H60N2O3/c1-3-5-7-9-11-13-15-16-18-20-22-24-30(35)33-27-28(34)26-29(33)31(36)32-25-23-21-19-17-14-12-10-8-6-4-2/h28-29,34H,3-27H2,1-2H3,(H,32,36)/t28-,29+/m0/s1.
What are the key properties of (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide?
(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide has a molecular weight of 508.83 g/mol, XLogP of 7.69, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11591557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).