tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate

C22H33N3O6S2 — CID 91354325

IUPACtert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate
SMILESCC(C)CC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O6S2/c1-15(2)13-16(20(27)30-21(3,4)5)23-19(26)17-14-22(31-24-17)8-10-25(11-9-22)33(28,29)18-7-6-12-32-18/h6-7,12,14-16,24H,8-11,13H2,1-5H3,(H,23,26)
InChIKeyVOHVFLWFMYDZKI-UHFFFAOYSA-N
MW499.66 g/mol
LogP2.56
Rot. Bonds7

About tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate

tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate (PubChem CID 91354325) has the molecular formula C22H33N3O6S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate
PubChem CID91354325
Molecular FormulaC22H33N3O6S2
Molecular Weight499.66 g/mol
Exact Mass499.18
IUPAC Nametert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate
SMILESCC(C)CC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O6S2/c1-15(2)13-16(20(27)30-21(3,4)5)23-19(26)17-14-22(31-24-17)8-10-25(11-9-22)33(28,29)18-7-6-12-32-18/h6-7,12,14-16,24H,8-11,13H2,1-5H3,(H,23,26)
InChIKeyVOHVFLWFMYDZKI-UHFFFAOYSA-N
XLogP2.56
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate (CID 91354325) is tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate is CC(C)CC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate?
The InChIKey is VOHVFLWFMYDZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S2/c1-15(2)13-16(20(27)30-21(3,4)5)23-19(26)17-14-22(31-24-17)8-10-25(11-9-22)33(28,29)18-7-6-12-32-18/h6-7,12,14-16,24H,8-11,13H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate?
tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate has a molecular weight of 499.66 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl)amino]pentanoate is sourced from PubChem (CID 91354325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).