1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide

C30H48N4O3 — CID 67810807

IUPAC1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
InChIInChI=1S/C30H48N4O3/c1-2-3-4-5-6-7-8-9-10-14-21-31-28(35)26-19-15-22-33(26)29(36)27-20-16-23-34(27)30(37)32-24-25-17-12-11-13-18-25/h11-13,17-18,26-27H,2-10,14-16,19-24H2,1H3,(H,31,35)(H,32,37)
InChIKeyZMMZIJUFLDLMRG-UHFFFAOYSA-N
MW512.74 g/mol
LogP5.39
Rot. Bonds15

About 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide

1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide (PubChem CID 67810807) has the molecular formula C30H48N4O3 and a molecular weight of 512.74 g/mol. Its IUPAC name is 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
PubChem CID67810807
Molecular FormulaC30H48N4O3
Molecular Weight512.74 g/mol
Exact Mass512.37
IUPAC Name1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
InChIInChI=1S/C30H48N4O3/c1-2-3-4-5-6-7-8-9-10-14-21-31-28(35)26-19-15-22-33(26)29(36)27-20-16-23-34(27)30(37)32-24-25-17-12-11-13-18-25/h11-13,17-18,26-27H,2-10,14-16,19-24H2,1H3,(H,31,35)(H,32,37)
InChIKeyZMMZIJUFLDLMRG-UHFFFAOYSA-N
XLogP5.39
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 55.39
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

2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67813627
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
(2S)-1-N-benzyl-2-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 1468798
1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
N-dodecyl-1-[1-(pyridin-2-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 67813933
N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 66779045
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide (CID 67810807) is 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide is CCCCCCCCCCCCNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1.
What is the InChIKey of 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide?
The InChIKey is ZMMZIJUFLDLMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O3/c1-2-3-4-5-6-7-8-9-10-14-21-31-28(35)26-19-15-22-33(26)29(36)27-20-16-23-34(27)30(37)32-24-25-17-12-11-13-18-25/h11-13,17-18,26-27H,2-10,14-16,19-24H2,1H3,(H,31,35)(H,32,37).
What are the key properties of 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide?
1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide has a molecular weight of 512.74 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67810807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).