[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C17H24N4O6S — CID 2639860

IUPAC[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C17H24N4O6S/c1-11(15(22)19-17(18)24)27-16(23)13-10-12(28(25,26)20(2)3)6-7-14(13)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H3,18,19,22,24)/t11-/m1/s1
InChIKeyKACYUZZJYCSGHS-LLVKDONJSA-N
MW412.47 g/mol
LogP0.28
Rot. Bonds6

About [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 2639860) has the molecular formula C17H24N4O6S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID2639860
Molecular FormulaC17H24N4O6S
Molecular Weight412.47 g/mol
Exact Mass412.14
IUPAC Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C17H24N4O6S/c1-11(15(22)19-17(18)24)27-16(23)13-10-12(28(25,26)20(2)3)6-7-14(13)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H3,18,19,22,24)/t11-/m1/s1
InChIKeyKACYUZZJYCSGHS-LLVKDONJSA-N
XLogP0.28
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 2639860) is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is KACYUZZJYCSGHS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N4O6S/c1-11(15(22)19-17(18)24)27-16(23)13-10-12(28(25,26)20(2)3)6-7-14(13)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H3,18,19,22,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 412.47 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 2639860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).