1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C24H35N3O4 — CID 154976572

IUPAC1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CC(O)CC1C(=O)N[C@@H](C)c1ccc(C2CC2)cc1)C(C)(C)C
InChIInChI=1S/C24H35N3O4/c1-14(16-6-8-17(9-7-16)18-10-11-18)25-22(30)20-12-19(29)13-27(20)23(31)21(24(3,4)5)26-15(2)28/h6-9,14,18-21,29H,10-13H2,1-5H3,(H,25,30)(H,26,28)/t14-,19?,20?,21+/m0/s1
InChIKeyCFQQOSHEPDRZSL-XJPVNGNMSA-N
MW429.56 g/mol
LogP2.25
Rot. Bonds6

About 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 154976572) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID154976572
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CC(O)CC1C(=O)N[C@@H](C)c1ccc(C2CC2)cc1)C(C)(C)C
InChIInChI=1S/C24H35N3O4/c1-14(16-6-8-17(9-7-16)18-10-11-18)25-22(30)20-12-19(29)13-27(20)23(31)21(24(3,4)5)26-15(2)28/h6-9,14,18-21,29H,10-13H2,1-5H3,(H,25,30)(H,26,28)/t14-,19?,20?,21+/m0/s1
InChIKeyCFQQOSHEPDRZSL-XJPVNGNMSA-N
XLogP2.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175179609
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 153398612
N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 142365244
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 174309024
1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126671739
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166856593
(2S,4R)-1-[(2R)-2-(cyclopropylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 154684252
(2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 138534317
N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
CID 126619622
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 154976572) is 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CC(O)CC1C(=O)N[C@@H](C)c1ccc(C2CC2)cc1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is CFQQOSHEPDRZSL-XJPVNGNMSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-14(16-6-8-17(9-7-16)18-10-11-18)25-22(30)20-12-19(29)13-27(20)23(31)21(24(3,4)5)26-15(2)28/h6-9,14,18-21,29H,10-13H2,1-5H3,(H,25,30)(H,26,28)/t14-,19?,20?,21+/m0/s1.
What are the key properties of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 154976572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).