tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H33N3O6S — CID 91318497

IUPACtert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CS(=O)(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C23H33N3O6S/c1-22(2,3)32-21(28)25-19(20(27)26-13-7-8-17(26)14-24)23(4,5)33(29,30)15-16-9-11-18(31-6)12-10-16/h9-12,17,19H,7-8,13,15H2,1-6H3,(H,25,28)/t17-,19+/m0/s1
InChIKeyGCXSCVHFOOOAMN-PKOBYXMFSA-N
MW479.60 g/mol
LogP2.80
Rot. Bonds7

About tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91318497) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91318497
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CS(=O)(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C23H33N3O6S/c1-22(2,3)32-21(28)25-19(20(27)26-13-7-8-17(26)14-24)23(4,5)33(29,30)15-16-9-11-18(31-6)12-10-16/h9-12,17,19H,7-8,13,15H2,1-6H3,(H,25,28)/t17-,19+/m0/s1
InChIKeyGCXSCVHFOOOAMN-PKOBYXMFSA-N
XLogP2.80
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91551046
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
CID 18446075
(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile
CID 91123391
3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
CID 18446066
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
CID 91330375
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 66822607
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91318497) is tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(CS(=O)(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C#N)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GCXSCVHFOOOAMN-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-22(2,3)32-21(28)25-19(20(27)26-13-7-8-17(26)14-24)23(4,5)33(29,30)15-16-9-11-18(31-6)12-10-16/h9-12,17,19H,7-8,13,15H2,1-6H3,(H,25,28)/t17-,19+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 479.60 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91318497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).