N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide

C19H29N3O2S2 — CID 121369786

IUPACN-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide
SMILESCC/C=C\CCC(=O)NCCSSC(C)(C)CNC(=O)c1cccnc1
InChIInChI=1S/C19H29N3O2S2/c1-4-5-6-7-10-17(23)21-12-13-25-26-19(2,3)15-22-18(24)16-9-8-11-20-14-16/h5-6,8-9,11,14H,4,7,10,12-13,15H2,1-3H3,(H,21,23)(H,22,24)/b6-5-
InChIKeyBSIXTVQVCNACNK-WAYWQWQTSA-N
MW395.59 g/mol
LogP3.83
Rot. Bonds12

About N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide

N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide (PubChem CID 121369786) has the molecular formula C19H29N3O2S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide
PubChem CID121369786
Molecular FormulaC19H29N3O2S2
Molecular Weight395.59 g/mol
Exact Mass395.17
IUPAC NameN-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide
SMILESCC/C=C\CCC(=O)NCCSSC(C)(C)CNC(=O)c1cccnc1
InChIInChI=1S/C19H29N3O2S2/c1-4-5-6-7-10-17(23)21-12-13-25-26-19(2,3)15-22-18(24)16-9-8-11-20-14-16/h5-6,8-9,11,14H,4,7,10,12-13,15H2,1-3H3,(H,21,23)(H,22,24)/b6-5-
InChIKeyBSIXTVQVCNACNK-WAYWQWQTSA-N
XLogP3.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(pyridine-3-carbonylamino)methyl]butyl]carbamic acid
CID 130405436
[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-(pyridine-3-carbonylamino)butyl]carbamic acid
CID 130405441
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pyridine-3-carboxamide
CID 160893931
N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]pyridine-3-carboxamide
CID 72550726
N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123414616
N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]pyridine-3-carboxamide
CID 58173171
N-[2-(hexadecanoylamino)ethyl]pyridine-3-carboxamide
CID 146558338
3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid
CID 70306246
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide (CID 121369786) is N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide is CC/C=C\CCC(=O)NCCSSC(C)(C)CNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide?
The InChIKey is BSIXTVQVCNACNK-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H29N3O2S2/c1-4-5-6-7-10-17(23)21-12-13-25-26-19(2,3)15-22-18(24)16-9-8-11-20-14-16/h5-6,8-9,11,14H,4,7,10,12-13,15H2,1-3H3,(H,21,23)(H,22,24)/b6-5-.
What are the key properties of N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide?
N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide has a molecular weight of 395.59 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 121369786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).