3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide

C29H46N2O2 — CID 140637360

IUPAC3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCC[C@H]1CC(C)(C)C(N)=O
InChIInChI=1S/C29H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(32)31-24-21-22-26(31)25-29(2,3)28(30)33/h5-6,8-9,11-12,14-15,17-18,26H,4,7,10,13,16,19-25H2,1-3H3,(H2,30,33)/b6-5-,9-8-,12-11-,15-14-,18-17-/t26-/m0/s1
InChIKeyYQNBOYPQMVWZDY-AHNJITHFSA-N
MW454.70 g/mol
LogP6.80
Rot. Bonds16

About 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide

3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 140637360) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide
PubChem CID140637360
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCC[C@H]1CC(C)(C)C(N)=O
InChIInChI=1S/C29H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(32)31-24-21-22-26(31)25-29(2,3)28(30)33/h5-6,8-9,11-12,14-15,17-18,26H,4,7,10,13,16,19-25H2,1-3H3,(H2,30,33)/b6-5-,9-8-,12-11-,15-14-,18-17-/t26-/m0/s1
InChIKeyYQNBOYPQMVWZDY-AHNJITHFSA-N
XLogP6.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide (CID 140637360) is 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCC[C@H]1CC(C)(C)C(N)=O.
What is the InChIKey of 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide?
The InChIKey is YQNBOYPQMVWZDY-AHNJITHFSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(32)31-24-21-22-26(31)25-29(2,3)28(30)33/h5-6,8-9,11-12,14-15,17-18,26H,4,7,10,13,16,19-25H2,1-3H3,(H2,30,33)/b6-5-,9-8-,12-11-,15-14-,18-17-/t26-/m0/s1.
What are the key properties of 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide?
3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 454.70 g/mol, XLogP of 6.80, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 140637360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).