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

C30H41N3O2 — CID 140637359

IUPAC2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@H](c2ncccc2C(N)=O)C1
InChIInChI=1S/C30H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(34)33-24-22-26(25-33)29-27(30(31)35)20-19-23-32-29/h3-4,6-7,9-10,12-13,15-16,19-20,23,26H,2,5,8,11,14,17-18,21-22,24-25H2,1H3,(H2,31,35)/b4-3-,7-6-,10-9-,13-12-,16-15-/t26-/m0/s1
InChIKeyFOYUVNICOWYRBW-RJKPDQSESA-N
MW475.68 g/mol
LogP6.42
Rot. Bonds15

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

2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 140637359) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID140637359
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC Name2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@H](c2ncccc2C(N)=O)C1
InChIInChI=1S/C30H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(34)33-24-22-26(25-33)29-27(30(31)35)20-19-23-32-29/h3-4,6-7,9-10,12-13,15-16,19-20,23,26H,2,5,8,11,14,17-18,21-22,24-25H2,1H3,(H2,31,35)/b4-3-,7-6-,10-9-,13-12-,16-15-/t26-/m0/s1
InChIKeyFOYUVNICOWYRBW-RJKPDQSESA-N
XLogP6.42
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 140637359) is 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@H](c2ncccc2C(N)=O)C1.
What is the InChIKey of 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is FOYUVNICOWYRBW-RJKPDQSESA-N. The full InChI is InChI=1S/C30H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(34)33-24-22-26(25-33)29-27(30(31)35)20-19-23-32-29/h3-4,6-7,9-10,12-13,15-16,19-20,23,26H,2,5,8,11,14,17-18,21-22,24-25H2,1H3,(H2,31,35)/b4-3-,7-6-,10-9-,13-12-,16-15-/t26-/m0/s1.
What are the key properties of 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 475.68 g/mol, XLogP of 6.42, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 140637359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).