methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate

C20H30N2O5S2 — CID 86264262

IUPACmethyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)CCNS(=O)(=O)c2c(C)c(C)cc(C)c2C)C1
InChIInChI=1S/C20H30N2O5S2/c1-13-10-14(2)16(4)20(15(13)3)29(25,26)21-8-6-18(23)22-9-7-17(11-22)28-12-19(24)27-5/h10,17,21H,6-9,11-12H2,1-5H3
InChIKeySABGMTVDZUKXLJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.10
Rot. Bonds8

About methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264262) has the molecular formula C20H30N2O5S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264262
Molecular FormulaC20H30N2O5S2
Molecular Weight442.60 g/mol
Exact Mass442.16
IUPAC Namemethyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)CCNS(=O)(=O)c2c(C)c(C)cc(C)c2C)C1
InChIInChI=1S/C20H30N2O5S2/c1-13-10-14(2)16(4)20(15(13)3)29(25,26)21-8-6-18(23)22-9-7-17(11-22)28-12-19(24)27-5/h10,17,21H,6-9,11-12H2,1-5H3
InChIKeySABGMTVDZUKXLJ-UHFFFAOYSA-N
XLogP2.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate (CID 86264262) is methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)CCNS(=O)(=O)c2c(C)c(C)cc(C)c2C)C1.
What is the InChIKey of methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is SABGMTVDZUKXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S2/c1-13-10-14(2)16(4)20(15(13)3)29(25,26)21-8-6-18(23)22-9-7-17(11-22)28-12-19(24)27-5/h10,17,21H,6-9,11-12H2,1-5H3.
What are the key properties of methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 442.60 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).