tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate

C32H45FN4O4S — CID 137359517

IUPACtert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(N[S@](=O)C(C)(C)C)c3ccncc3)ccc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H45FN4O4S/c1-21-18-27(37(20-21)29(39)41-30(2,3)4)28(38)35-26-19-24(10-11-25(26)33)32(15-12-22-8-9-22,23-13-16-34-17-14-23)36-42(40)31(5,6)7/h10-11,13-14,16-17,19,21-22,27,36H,8-9,12,15,18,20H2,1-7H3,(H,35,38)/t21-,27-,32?,42-/m1/s1
InChIKeyXYELVNWJLFALML-ZEASZIOUSA-N
MW600.80 g/mol
LogP6.29
Rot. Bonds9

About tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 137359517) has the molecular formula C32H45FN4O4S and a molecular weight of 600.80 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID137359517
Molecular FormulaC32H45FN4O4S
Molecular Weight600.80 g/mol
Exact Mass600.31
IUPAC Nametert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(N[S@](=O)C(C)(C)C)c3ccncc3)ccc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H45FN4O4S/c1-21-18-27(37(20-21)29(39)41-30(2,3)4)28(38)35-26-19-24(10-11-25(26)33)32(15-12-22-8-9-22,23-13-16-34-17-14-23)36-42(40)31(5,6)7/h10-11,13-14,16-17,19,21-22,27,36H,8-9,12,15,18,20H2,1-7H3,(H,35,38)/t21-,27-,32?,42-/m1/s1
InChIKeyXYELVNWJLFALML-ZEASZIOUSA-N
XLogP6.29
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 175726168
tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 137359493
sodium;(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methylpyrrolidine-1,2-dicarboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide;tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
CID 160506578
tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluoroanilino]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 172688552
(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
CID 167135959
butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 159360978
(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
CID 137359555
CID 175736907
CID 175736907
sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
CID 161414168
(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 146383520
[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate
CID 170692413
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 137359517) is tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(N[S@](=O)C(C)(C)C)c3ccncc3)ccc2F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is XYELVNWJLFALML-ZEASZIOUSA-N. The full InChI is InChI=1S/C32H45FN4O4S/c1-21-18-27(37(20-21)29(39)41-30(2,3)4)28(38)35-26-19-24(10-11-25(26)33)32(15-12-22-8-9-22,23-13-16-34-17-14-23)36-42(40)31(5,6)7/h10-11,13-14,16-17,19,21-22,27,36H,8-9,12,15,18,20H2,1-7H3,(H,35,38)/t21-,27-,32?,42-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 600.80 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 137359517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).