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

C32H45FN4O5S — CID 175726168

IUPACtert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)(=O)C(C)(C)C)c3ccncc3)ccc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H45FN4O5S/c1-21-18-27(37(20-21)29(39)42-30(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)36-43(40,41)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?/m1/s1
InChIKeyYZVQQRKMKQVVFQ-ZOVNDFKWSA-N
MW616.80 g/mol
LogP5.96
Rot. Bonds9

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

tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 175726168) has the molecular formula C32H45FN4O5S and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID175726168
Molecular FormulaC32H45FN4O5S
Molecular Weight616.80 g/mol
Exact Mass616.31
IUPAC Nametert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)(=O)C(C)(C)C)c3ccncc3)ccc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H45FN4O5S/c1-21-18-27(37(20-21)29(39)42-30(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)36-43(40,41)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?/m1/s1
InChIKeyYZVQQRKMKQVVFQ-ZOVNDFKWSA-N
XLogP5.96
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-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-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 137359517
butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 159360978
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
CID 175736907
CID 175736907
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 165061561
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
N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]formamide
CID 145286722
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)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359598
(2R,4R)-N-[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
CID 167135959
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(ethylamino)-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 175726168) is tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-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-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-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)(NS(=O)(=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-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is YZVQQRKMKQVVFQ-ZOVNDFKWSA-N. The full InChI is InChI=1S/C32H45FN4O5S/c1-21-18-27(37(20-21)29(39)42-30(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)36-43(40,41)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?/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 616.80 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175726168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).