1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride

C38H76ClN3O4 — CID 134231692

IUPAC1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCCCCCCCCCCCCCCOC[C@H](CNCC(=O)N1CCCC1C(N)=O)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C38H75N3O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-44-34-35(32-40-33-37(42)41-29-27-28-36(41)38(39)43)45-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,40H,3-34H2,1-2H3,(H2,39,43);1H/t35-,36?;/m0./s1
InChIKeyCNBAOODQTXGTSU-NRHSSHEQSA-N
MW674.50 g/mol
LogP9.28
Rot. Bonds34

About 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride

1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 134231692) has the molecular formula C38H76ClN3O4 and a molecular weight of 674.50 g/mol. Its IUPAC name is 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID134231692
Molecular FormulaC38H76ClN3O4
Molecular Weight674.50 g/mol
Exact Mass673.55
IUPAC Name1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCCCCCCCCCCCCCCOC[C@H](CNCC(=O)N1CCCC1C(N)=O)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C38H75N3O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-44-34-35(32-40-33-37(42)41-29-27-28-36(41)38(39)43)45-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,40H,3-34H2,1-2H3,(H2,39,43);1H/t35-,36?;/m0./s1
InChIKeyCNBAOODQTXGTSU-NRHSSHEQSA-N
XLogP9.28
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.50
LogP ≤ 59.28
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

N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide
CID 142283948
hexane;1-propanoylpyrrolidine-2-carboxamide
CID 145081493
(2S)-1-butanoylpyrrolidine-2-carboxamide;molecular hydrogen
CID 142833543
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxamide
CID 79285269
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
(2R)-1-(1-butanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 145005819
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 175720359
N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
CID 10700160
(2S)-1-[2-[(2-methoxyacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 142833524

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride (CID 134231692) is 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride is CCCCCCCCCCCCCCOC[C@H](CNCC(=O)N1CCCC1C(N)=O)OCCCCCCCCCCCCCC.Cl.
What is the InChIKey of 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is CNBAOODQTXGTSU-NRHSSHEQSA-N. The full InChI is InChI=1S/C38H75N3O4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-44-34-35(32-40-33-37(42)41-29-27-28-36(41)38(39)43)45-31-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,40H,3-34H2,1-2H3,(H2,39,43);1H/t35-,36?;/m0./s1.
What are the key properties of 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?
1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 674.50 g/mol, XLogP of 9.28, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 134231692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).