[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C21H28N4O6 — CID 170329907

IUPAC[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(C#N)cc1
InChIInChI=1S/C21H28N4O6/c1-21(2,3)17(24-20(30)31)19(29)25-10-14(27)8-16(25)18(28)23-15(11-26)13-6-4-12(9-22)5-7-13/h4-7,14-17,24,26-27H,8,10-11H2,1-3H3,(H,23,28)(H,30,31)/t14-,15+,16+,17-/m1/s1
InChIKeyMSAMOZINRYCPDH-LTIDMASMSA-N
MW432.48 g/mol
LogP0.35
Rot. Bonds6

About [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 170329907) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID170329907
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(C#N)cc1
InChIInChI=1S/C21H28N4O6/c1-21(2,3)17(24-20(30)31)19(29)25-10-14(27)8-16(25)18(28)23-15(11-26)13-6-4-12(9-22)5-7-13/h4-7,14-17,24,26-27H,8,10-11H2,1-3H3,(H,23,28)(H,30,31)/t14-,15+,16+,17-/m1/s1
InChIKeyMSAMOZINRYCPDH-LTIDMASMSA-N
XLogP0.35
TPSA162.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid
CID 170329480
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175179609
8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 170329507
9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid
CID 170329207
N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 142365244
[1-[(2S,4R)-2-[[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329447
8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 170329855
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146548469
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 140899242
ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
CID 170329799
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
(2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-oxobutyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170180948

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 170329907) is [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is MSAMOZINRYCPDH-LTIDMASMSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-21(2,3)17(24-20(30)31)19(29)25-10-14(27)8-16(25)18(28)23-15(11-26)13-6-4-12(9-22)5-7-13/h4-7,14-17,24,26-27H,8,10-11H2,1-3H3,(H,23,28)(H,30,31)/t14-,15+,16+,17-/m1/s1.
What are the key properties of [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 432.48 g/mol, XLogP of 0.35, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 170329907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).