ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane

C28H59FN4O6S — CID 145256882

IUPACethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane
SMILESCC.CC.CC.CCC.CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC(C)=O)c1F.CNS
InChIInChI=1S/C18H28FN3O6.C3H8.3C2H6.CH5NS/c1-8-18(6,7)28-16(25)22(15(24)27-17(3,4)5)13-11-20-21(14(13)19)9-10-26-12(2)23;1-3-2;3*1-2;1-2-3/h11H,8-10H2,1-7H3;3H2,1-2H3;3*1-2H3;2-3H,1H3
InChIKeyKBRKRHAXQHUKSX-UHFFFAOYSA-N
MW598.87 g/mol
LogP8.20
Rot. Bonds6

About ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane

ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane (PubChem CID 145256882) has the molecular formula C28H59FN4O6S and a molecular weight of 598.87 g/mol. Its IUPAC name is ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane.

Molecular Properties

Compound Nameethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane
PubChem CID145256882
Molecular FormulaC28H59FN4O6S
Molecular Weight598.87 g/mol
Exact Mass598.41
IUPAC Nameethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane
SMILESCC.CC.CC.CCC.CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC(C)=O)c1F.CNS
InChIInChI=1S/C18H28FN3O6.C3H8.3C2H6.CH5NS/c1-8-18(6,7)28-16(25)22(15(24)27-17(3,4)5)13-11-20-21(14(13)19)9-10-26-12(2)23;1-3-2;3*1-2;1-2-3/h11H,8-10H2,1-7H3;3H2,1-2H3;3*1-2H3;2-3H,1H3
InChIKeyKBRKRHAXQHUKSX-UHFFFAOYSA-N
XLogP8.20
TPSA111.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane?
The IUPAC name of ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane (CID 145256882) is ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane.
What is the SMILES notation for ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane?
The canonical SMILES for ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane is CC.CC.CC.CCC.CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC(C)=O)c1F.CNS.
What is the InChIKey of ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane?
The InChIKey is KBRKRHAXQHUKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O6.C3H8.3C2H6.CH5NS/c1-8-18(6,7)28-16(25)22(15(24)27-17(3,4)5)13-11-20-21(14(13)19)9-10-26-12(2)23;1-3-2;3*1-2;1-2-3/h11H,8-10H2,1-7H3;3H2,1-2H3;3*1-2H3;2-3H,1H3.
What are the key properties of ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane?
ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane has a molecular weight of 598.87 g/mol, XLogP of 8.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane is sourced from PubChem (CID 145256882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).