[(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane

C22H44N2O3S2 — CID 21128120

IUPAC[(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane
SMILESCC[C@H](CNCCOS(=O)(=O)SCCNC[C@@H](CC)C1CCCC1)C1CCCC1
InChIInChI=1S/C22H44N2O3S2/c1-3-19(21-9-5-6-10-21)17-23-13-15-27-29(25,26)28-16-14-24-18-20(4-2)22-11-7-8-12-22/h19-24H,3-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyQLPZXEVLJRRMQQ-WOJBJXKFSA-N
MW448.74 g/mol
LogP4.59
Rot. Bonds16

About [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane

[(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane (PubChem CID 21128120) has the molecular formula C22H44N2O3S2 and a molecular weight of 448.74 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane.

Molecular Properties

Compound Name[(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane
PubChem CID21128120
Molecular FormulaC22H44N2O3S2
Molecular Weight448.74 g/mol
Exact Mass448.28
IUPAC Name[(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane
SMILESCC[C@H](CNCCOS(=O)(=O)SCCNC[C@@H](CC)C1CCCC1)C1CCCC1
InChIInChI=1S/C22H44N2O3S2/c1-3-19(21-9-5-6-10-21)17-23-13-15-27-29(25,26)28-16-14-24-18-20(4-2)22-11-7-8-12-22/h19-24H,3-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyQLPZXEVLJRRMQQ-WOJBJXKFSA-N
XLogP4.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 54.59
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 [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane?
The IUPAC name of [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane (CID 21128120) is [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane.
What is the SMILES notation for [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane?
The canonical SMILES for [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane is CC[C@H](CNCCOS(=O)(=O)SCCNC[C@@H](CC)C1CCCC1)C1CCCC1.
What is the InChIKey of [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane?
The InChIKey is QLPZXEVLJRRMQQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H44N2O3S2/c1-3-19(21-9-5-6-10-21)17-23-13-15-27-29(25,26)28-16-14-24-18-20(4-2)22-11-7-8-12-22/h19-24H,3-18H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane?
[(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane has a molecular weight of 448.74 g/mol, XLogP of 4.59, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-[[(2S)-2-cyclopentylbutyl]amino]ethylsulfanylsulfonyloxy]ethylamino]butan-2-yl]cyclopentane is sourced from PubChem (CID 21128120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).