(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid

C28H37FN4O5S — CID 137359555

IUPAC(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)C(C)(C)C)c3ccccn3)ccc2F)N(C(=O)O)C1
InChIInChI=1S/C28H37FN4O5S/c1-27(2,3)39(37)32-28(13-12-18-8-9-18,24-7-5-6-14-30-24)19-10-11-21(29)22(15-19)31-25(34)23-16-20(38-4)17-33(23)26(35)36/h5-7,10-11,14-15,18,20,23,32H,8-9,12-13,16-17H2,1-4H3,(H,31,34)(H,35,36)/t20-,23-,28?,39?/m1/s1
InChIKeyFXDLPNXUAWMKCJ-VAPXTRSHSA-N
MW560.69 g/mol
LogP4.41
Rot. Bonds10

About (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid

(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid (PubChem CID 137359555) has the molecular formula C28H37FN4O5S and a molecular weight of 560.69 g/mol. Its IUPAC name is (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
PubChem CID137359555
Molecular FormulaC28H37FN4O5S
Molecular Weight560.69 g/mol
Exact Mass560.25
IUPAC Name(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)C(C)(C)C)c3ccccn3)ccc2F)N(C(=O)O)C1
InChIInChI=1S/C28H37FN4O5S/c1-27(2,3)39(37)32-28(13-12-18-8-9-18,24-7-5-6-14-30-24)19-10-11-21(29)22(15-19)31-25(34)23-16-20(38-4)17-33(23)26(35)36/h5-7,10-11,14-15,18,20,23,32H,8-9,12-13,16-17H2,1-4H3,(H,31,34)(H,35,36)/t20-,23-,28?,39?/m1/s1
InChIKeyFXDLPNXUAWMKCJ-VAPXTRSHSA-N
XLogP4.41
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid (CID 137359555) is (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid is CO[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)C(C)(C)C)c3ccccn3)ccc2F)N(C(=O)O)C1.
What is the InChIKey of (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid?
The InChIKey is FXDLPNXUAWMKCJ-VAPXTRSHSA-N. The full InChI is InChI=1S/C28H37FN4O5S/c1-27(2,3)39(37)32-28(13-12-18-8-9-18,24-7-5-6-14-30-24)19-10-11-21(29)22(15-19)31-25(34)23-16-20(38-4)17-33(23)26(35)36/h5-7,10-11,14-15,18,20,23,32H,8-9,12-13,16-17H2,1-4H3,(H,31,34)(H,35,36)/t20-,23-,28?,39?/m1/s1.
What are the key properties of (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid?
(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid has a molecular weight of 560.69 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137359555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).