2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate

C17H22N2O6S2 — CID 135299229

IUPAC2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate
SMILESO=C(CCCCC1CCSS1)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O6S2/c20-16(4-2-1-3-15-9-12-26-27-15)18-10-11-24-17(21)25-14-7-5-13(6-8-14)19(22)23/h5-8,15H,1-4,9-12H2,(H,18,20)
InChIKeyFWGCCGWXUSZOQY-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.94
Rot. Bonds10

About 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate

2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate (PubChem CID 135299229) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate
PubChem CID135299229
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Name2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate
SMILESO=C(CCCCC1CCSS1)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O6S2/c20-16(4-2-1-3-15-9-12-26-27-15)18-10-11-24-17(21)25-14-7-5-13(6-8-14)19(22)23/h5-8,15H,1-4,9-12H2,(H,18,20)
InChIKeyFWGCCGWXUSZOQY-UHFFFAOYSA-N
XLogP3.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate
CID 160959942
2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 135299237
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
5-[(3R)-dithiolan-3-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 97424666
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 138655599

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate (CID 135299229) is 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate is O=C(CCCCC1CCSS1)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate?
The InChIKey is FWGCCGWXUSZOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S2/c20-16(4-2-1-3-15-9-12-26-27-15)18-10-11-24-17(21)25-14-7-5-13(6-8-14)19(22)23/h5-8,15H,1-4,9-12H2,(H,18,20).
What are the key properties of 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate?
2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate has a molecular weight of 414.51 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 135299229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).