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

C23H31N3O4 — CID 154976558

IUPAC1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC#Cc1ccc([C@H](C)NC(=O)C2CC(O)CN2C(=O)C(NC(C)=O)C(C)(C)C)cc1
InChIInChI=1S/C23H31N3O4/c1-7-16-8-10-17(11-9-16)14(2)24-21(29)19-12-18(28)13-26(19)22(30)20(23(4,5)6)25-15(3)27/h1,8-11,14,18-20,28H,12-13H2,2-6H3,(H,24,29)(H,25,27)/t14-,18?,19?,20?/m0/s1
InChIKeyWHTWICJCWCIKHM-NBGSKHHUSA-N
MW413.52 g/mol
LogP1.36
Rot. Bonds5

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

1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 154976558) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID154976558
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC#Cc1ccc([C@H](C)NC(=O)C2CC(O)CN2C(=O)C(NC(C)=O)C(C)(C)C)cc1
InChIInChI=1S/C23H31N3O4/c1-7-16-8-10-17(11-9-16)14(2)24-21(29)19-12-18(28)13-26(19)22(30)20(23(4,5)6)25-15(3)27/h1,8-11,14,18-20,28H,12-13H2,2-6H3,(H,24,29)(H,25,27)/t14-,18?,19?,20?/m0/s1
InChIKeyWHTWICJCWCIKHM-NBGSKHHUSA-N
XLogP1.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976572
(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438464
tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438691
tert-butyl N-[1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438687
[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
N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 142365244
phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438835
1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 153398612
tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170329377
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170329705
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 140899242

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 154976558) is 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1ccc([C@H](C)NC(=O)C2CC(O)CN2C(=O)C(NC(C)=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is WHTWICJCWCIKHM-NBGSKHHUSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-7-16-8-10-17(11-9-16)14(2)24-21(29)19-12-18(28)13-26(19)22(30)20(23(4,5)6)25-15(3)27/h1,8-11,14,18-20,28H,12-13H2,2-6H3,(H,24,29)(H,25,27)/t14-,18?,19?,20?/m0/s1.
What are the key properties of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 154976558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).