(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one

C17H32N4O3S2 — CID 90264471

IUPAC(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)N1CCOCC1)C(=O)N1CCCCC1
InChIInChI=1S/C17H32N4O3S2/c1-18-14(16(22)20-6-4-3-5-7-20)12-25-26-13-15(19-2)17(23)21-8-10-24-11-9-21/h14-15,18-19H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyXMXYDGAYHGANMI-GJZGRUSLSA-N
MW404.60 g/mol
LogP0.42
Rot. Bonds9

About (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one

(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 90264471) has the molecular formula C17H32N4O3S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
PubChem CID90264471
Molecular FormulaC17H32N4O3S2
Molecular Weight404.60 g/mol
Exact Mass404.19
IUPAC Name(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)N1CCOCC1)C(=O)N1CCCCC1
InChIInChI=1S/C17H32N4O3S2/c1-18-14(16(22)20-6-4-3-5-7-20)12-25-26-13-15(19-2)17(23)21-8-10-24-11-9-21/h14-15,18-19H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyXMXYDGAYHGANMI-GJZGRUSLSA-N
XLogP0.42
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one (CID 90264471) is (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one is CN[C@@H](CSSC[C@H](NC)C(=O)N1CCOCC1)C(=O)N1CCCCC1.
What is the InChIKey of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is XMXYDGAYHGANMI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H32N4O3S2/c1-18-14(16(22)20-6-4-3-5-7-20)12-25-26-13-15(19-2)17(23)21-8-10-24-11-9-21/h14-15,18-19H,3-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one?
(2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 404.60 g/mol, XLogP of 0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-3-[[(2R)-2-(methylamino)-3-morpholin-4-yl-3-oxopropyl]disulfanyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 90264471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).