1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C27H45N3O5 — CID 78064271

IUPAC1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C27H45N3O5/c1-2-3-4-5-6-7-8-9-10-17-24(31)28-18-11-14-21(28)25(32)29-19-12-15-22(29)26(33)30-20-13-16-23(30)27(34)35/h21-23H,2-20H2,1H3,(H,34,35)
InChIKeyQJQOVIJCKGJYSD-UHFFFAOYSA-N
MW491.67 g/mol
LogP3.96
Rot. Bonds13

About 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 78064271) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID78064271
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Name1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C27H45N3O5/c1-2-3-4-5-6-7-8-9-10-17-24(31)28-18-11-14-21(28)25(32)29-19-12-15-22(29)26(33)30-20-13-16-23(30)27(34)35/h21-23H,2-20H2,1H3,(H,34,35)
InChIKeyQJQOVIJCKGJYSD-UHFFFAOYSA-N
XLogP3.96
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
CID 160598111
CID 160598111
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
1-decanoylazepane-2-carboxylic acid
CID 64558604
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid
CID 139795188
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylic acid
CID 71587491
(2S)-1-[(2S)-1-[5-(azepan-1-yl)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 11373162
potassium (2S)-1-tetradecanoylpyrrolidine-2-carboxylate
CID 177344572
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
(2S)-1-(7-aminoheptanoyl)pyrrolidine-2-carboxylic acid
CID 78967695

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 78064271) is 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCCCCCCCCCCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QJQOVIJCKGJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-2-3-4-5-6-7-8-9-10-17-24(31)28-18-11-14-21(28)25(32)29-19-12-15-22(29)26(33)30-20-13-16-23(30)27(34)35/h21-23H,2-20H2,1H3,(H,34,35).
What are the key properties of 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 491.67 g/mol, XLogP of 3.96, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78064271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).