3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide

C19H30N4O2S2 — CID 51353223

IUPAC3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide
SMILES[13CH3][C@@H]1CCC[C@H]([13CH3])N1[13CH2][13C](=O)[15NH]CCC(=O)NCCSSc1ccccn1
InChIInChI=1S/C19H30N4O2S2/c1-15-6-5-7-16(2)23(15)14-18(25)20-11-9-17(24)21-12-13-26-27-19-8-3-4-10-22-19/h3-4,8,10,15-16H,5-7,9,11-14H2,1-2H3,(H,20,25)(H,21,24)/t15-,16+/i1+1,2+1,14+1,18+1,20+1
InChIKeyWUGRGOAXGKISAI-XAJCYOLASA-N
MW415.57 g/mol
LogP2.71
Rot. Bonds10

About 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide

3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide (PubChem CID 51353223) has the molecular formula C19H30N4O2S2 and a molecular weight of 415.57 g/mol. Its IUPAC name is 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide
PubChem CID51353223
Molecular FormulaC19H30N4O2S2
Molecular Weight415.57 g/mol
Exact Mass415.19
IUPAC Name3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide
SMILES[13CH3][C@@H]1CCC[C@H]([13CH3])N1[13CH2][13C](=O)[15NH]CCC(=O)NCCSSc1ccccn1
InChIInChI=1S/C19H30N4O2S2/c1-15-6-5-7-16(2)23(15)14-18(25)20-11-9-17(24)21-12-13-26-27-19-8-3-4-10-22-19/h3-4,8,10,15-16H,5-7,9,11-14H2,1-2H3,(H,20,25)(H,21,24)/t15-,16+/i1+1,2+1,14+1,18+1,20+1
InChIKeyWUGRGOAXGKISAI-XAJCYOLASA-N
XLogP2.71
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide?
The IUPAC name of 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide (CID 51353223) is 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide.
What is the SMILES notation for 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide?
The canonical SMILES for 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide is [13CH3][C@@H]1CCC[C@H]([13CH3])N1[13CH2][13C](=O)[15NH]CCC(=O)NCCSSc1ccccn1.
What is the InChIKey of 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide?
The InChIKey is WUGRGOAXGKISAI-XAJCYOLASA-N. The full InChI is InChI=1S/C19H30N4O2S2/c1-15-6-5-7-16(2)23(15)14-18(25)20-11-9-17(24)21-12-13-26-27-19-8-3-4-10-22-19/h3-4,8,10,15-16H,5-7,9,11-14H2,1-2H3,(H,20,25)(H,21,24)/t15-,16+/i1+1,2+1,14+1,18+1,20+1.
What are the key properties of 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide?
3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide has a molecular weight of 415.57 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,6R)-2,6-di((113C)methyl)piperidin-1-yl]acetyl](15N)amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide is sourced from PubChem (CID 51353223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).