(5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane

C49H70N8O6S2 — CID 158750387

IUPAC(5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane
SMILESCC(=O)CNC(=O)c1cccnc1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@H](N)C1.O=C(N[C@H]1CCNC1)c1cccnc1.O=C(O)c1cccnc1.S.S
InChIInChI=1S/C24H38N2O.C10H13N3O.C9H10N2O2.C6H5NO2.2H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)26-21-20-23(25)22-26;14-10(8-2-1-4-11-6-8)13-9-3-5-12-7-9;1-7(12)5-11-9(13)8-3-2-4-10-6-8;8-6(9)5-2-1-3-7-4-5;;/h3-4,6-7,9-10,12-13,15-16,23H,2,5,8,11,14,17-22,25H2,1H3;1-2,4,6,9,12H,3,5,7H2,(H,13,14);2-4,6H,5H2,1H3,(H,11,13);1-4H,(H,8,9);2*1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;;;;;/t23-;9-;;;;/m00..../s1
InChIKeyINKCSZCYMNVRCQ-NIUMHKPKSA-N
MW931.28 g/mol
LogP7.05
Rot. Bonds19

About (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane

(5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane (PubChem CID 158750387) has the molecular formula C49H70N8O6S2 and a molecular weight of 931.28 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane
PubChem CID158750387
Molecular FormulaC49H70N8O6S2
Molecular Weight931.28 g/mol
Exact Mass930.49
IUPAC Name(5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane
SMILESCC(=O)CNC(=O)c1cccnc1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@H](N)C1.O=C(N[C@H]1CCNC1)c1cccnc1.O=C(O)c1cccnc1.S.S
InChIInChI=1S/C24H38N2O.C10H13N3O.C9H10N2O2.C6H5NO2.2H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)26-21-20-23(25)22-26;14-10(8-2-1-4-11-6-8)13-9-3-5-12-7-9;1-7(12)5-11-9(13)8-3-2-4-10-6-8;8-6(9)5-2-1-3-7-4-5;;/h3-4,6-7,9-10,12-13,15-16,23H,2,5,8,11,14,17-22,25H2,1H3;1-2,4,6,9,12H,3,5,7H2,(H,13,14);2-4,6H,5H2,1H3,(H,11,13);1-4H,(H,8,9);2*1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;;;;;/t23-;9-;;;;/m00..../s1
InChIKeyINKCSZCYMNVRCQ-NIUMHKPKSA-N
XLogP7.05
TPSA209.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.28
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane with MolForge

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Related Compounds

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N-(2-aminoethyl)pyridine-3-carboxamide;N-[(5S)-5-amino-4-oxohexyl]pyridine-3-carboxamide;tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate;N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-4-oxohexyl]pyridine-3-carboxamide;pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane?
The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane (CID 158750387) is (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane.
What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane?
The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane is CC(=O)CNC(=O)c1cccnc1.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CC[C@H](N)C1.O=C(N[C@H]1CCNC1)c1cccnc1.O=C(O)c1cccnc1.S.S.
What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane?
The InChIKey is INKCSZCYMNVRCQ-NIUMHKPKSA-N. The full InChI is InChI=1S/C24H38N2O.C10H13N3O.C9H10N2O2.C6H5NO2.2H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)26-21-20-23(25)22-26;14-10(8-2-1-4-11-6-8)13-9-3-5-12-7-9;1-7(12)5-11-9(13)8-3-2-4-10-6-8;8-6(9)5-2-1-3-7-4-5;;/h3-4,6-7,9-10,12-13,15-16,23H,2,5,8,11,14,17-22,25H2,1H3;1-2,4,6,9,12H,3,5,7H2,(H,13,14);2-4,6H,5H2,1H3,(H,11,13);1-4H,(H,8,9);2*1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;;;;;/t23-;9-;;;;/m00..../s1.
What are the key properties of (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane?
(5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane has a molecular weight of 931.28 g/mol, XLogP of 7.05, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z,17Z)-1-[(3S)-3-aminopyrrolidin-1-yl]icosa-5,8,11,14,17-pentaen-1-one;N-(2-oxopropyl)pyridine-3-carboxamide;pyridine-3-carboxylic acid;N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 158750387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).