(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one

C18H34N4O2S2 — CID 76684255

IUPAC(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)N1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C18H34N4O2S2/c1-19-15(17(23)21-9-5-3-6-10-21)13-25-26-14-16(20-2)18(24)22-11-7-4-8-12-22/h15-16,19-20H,3-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyXHQOFHGGRAADJR-HOTGVXAUSA-N
MW402.63 g/mol
LogP1.57
Rot. Bonds9

About (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one

(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 76684255) has the molecular formula C18H34N4O2S2 and a molecular weight of 402.63 g/mol. Its IUPAC name is (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
PubChem CID76684255
Molecular FormulaC18H34N4O2S2
Molecular Weight402.63 g/mol
Exact Mass402.21
IUPAC Name(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)N1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C18H34N4O2S2/c1-19-15(17(23)21-9-5-3-6-10-21)13-25-26-14-16(20-2)18(24)22-11-7-4-8-12-22/h15-16,19-20H,3-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyXHQOFHGGRAADJR-HOTGVXAUSA-N
XLogP1.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 51.57
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 (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one (CID 76684255) is (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one is CN[C@@H](CSSC[C@H](NC)C(=O)N1CCCCC1)C(=O)N1CCCCC1.
What is the InChIKey of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is XHQOFHGGRAADJR-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H34N4O2S2/c1-19-15(17(23)21-9-5-3-6-10-21)13-25-26-14-16(20-2)18(24)22-11-7-4-8-12-22/h15-16,19-20H,3-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 402.63 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-oxo-3-piperidin-1-ylpropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 76684255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).