(2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane

C34H49N3O3S — CID 162176757

IUPAC(2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CCCNC(=O)[C@@H]1CCCN1C(=O)c1cccnc1.S
InChIInChI=1S/C34H47N3O3.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31(38)24-20-27-36-33(39)32-25-21-28-37(32)34(40)30-22-19-26-35-29-30;/h3-4,6-7,9-10,12-13,15-16,19,22,26,29,32H,2,5,8,11,14,17-18,20-21,23-25,27-28H2,1H3,(H,36,39);1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;/t32-;/m0./s1
InChIKeyZOMKRSGRAWYXHC-BQUINDOGSA-N
MW579.85 g/mol
LogP7.19
Rot. Bonds19

About (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane

(2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane (PubChem CID 162176757) has the molecular formula C34H49N3O3S and a molecular weight of 579.85 g/mol. Its IUPAC name is (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane.

Molecular Properties

Compound Name(2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane
PubChem CID162176757
Molecular FormulaC34H49N3O3S
Molecular Weight579.85 g/mol
Exact Mass579.35
IUPAC Name(2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CCCNC(=O)[C@@H]1CCCN1C(=O)c1cccnc1.S
InChIInChI=1S/C34H47N3O3.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31(38)24-20-27-36-33(39)32-25-21-28-37(32)34(40)30-22-19-26-35-29-30;/h3-4,6-7,9-10,12-13,15-16,19,22,26,29,32H,2,5,8,11,14,17-18,20-21,23-25,27-28H2,1H3,(H,36,39);1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;/t32-;/m0./s1
InChIKeyZOMKRSGRAWYXHC-BQUINDOGSA-N
XLogP7.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.85
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 162176760
N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pyridine-3-carboxamide
CID 160893931
(5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide
CID 118539551
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
(2S)-1-propanoyl-N-[4-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91135720
N-[2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]acetamide
CID 127245085
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
1-acetyl-N-[(Z)-4-(2-ethyl-3-pyridinyl)but-3-enyl]pyrrolidine-2-carboxamide
CID 146358268
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
N-(2-cyclohexylethyl)-1-(3-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 134801025
N-[6-[(2S)-2-(2-oxopropylcarbamoyl)pyrrolidine-1-carbonyl]naphthalen-2-yl]pyridine-3-carboxamide
CID 59684199
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane?
The IUPAC name of (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane (CID 162176757) is (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane.
What is the SMILES notation for (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane?
The canonical SMILES for (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CCCNC(=O)[C@@H]1CCCN1C(=O)c1cccnc1.S.
What is the InChIKey of (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane?
The InChIKey is ZOMKRSGRAWYXHC-BQUINDOGSA-N. The full InChI is InChI=1S/C34H47N3O3.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31(38)24-20-27-36-33(39)32-25-21-28-37(32)34(40)30-22-19-26-35-29-30;/h3-4,6-7,9-10,12-13,15-16,19,22,26,29,32H,2,5,8,11,14,17-18,20-21,23-25,27-28H2,1H3,(H,36,39);1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;/t32-;/m0./s1.
What are the key properties of (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane?
(2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane has a molecular weight of 579.85 g/mol, XLogP of 7.19, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane is sourced from PubChem (CID 162176757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).