propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C23H36FN5O5S — CID 162782389

IUPACpropan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C23H36FN5O5S/c1-14(2)34-22(30)29-15(3)8-19(27-35(31,32)28(4)5)20(29)13-33-18-6-7-23(10-16(23)9-18)21-25-11-17(24)12-26-21/h11-12,14-16,18-20,27H,6-10,13H2,1-5H3/t15-,16-,18+,19+,20+,23-/m1/s1
InChIKeyDIESGYCEZIBJID-MHUSFEFXSA-N
MW513.64 g/mol
LogP2.21
Rot. Bonds8

About propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782389) has the molecular formula C23H36FN5O5S and a molecular weight of 513.64 g/mol. Its IUPAC name is propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID162782389
Molecular FormulaC23H36FN5O5S
Molecular Weight513.64 g/mol
Exact Mass513.24
IUPAC Namepropan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C23H36FN5O5S/c1-14(2)34-22(30)29-15(3)8-19(27-35(31,32)28(4)5)20(29)13-33-18-6-7-23(10-16(23)9-18)21-25-11-17(24)12-26-21/h11-12,14-16,18-20,27H,6-10,13H2,1-5H3/t15-,16-,18+,19+,20+,23-/m1/s1
InChIKeyDIESGYCEZIBJID-MHUSFEFXSA-N
XLogP2.21
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 162782389) is propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is CC(C)OC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is DIESGYCEZIBJID-MHUSFEFXSA-N. The full InChI is InChI=1S/C23H36FN5O5S/c1-14(2)34-22(30)29-15(3)8-19(27-35(31,32)28(4)5)20(29)13-33-18-6-7-23(10-16(23)9-18)21-25-11-17(24)12-26-21/h11-12,14-16,18-20,27H,6-10,13H2,1-5H3/t15-,16-,18+,19+,20+,23-/m1/s1.
What are the key properties of propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).