N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide

C28H40ClN3O3 — CID 11295027

IUPACN-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(CO)C(=O)N(C1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)C1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H40ClN3O3/c1-28(2,16-33)27(35)32(25-20-10-18-9-19(12-20)13-21(25)11-18)23-7-8-31(15-23)26(34)24(30)14-17-3-5-22(29)6-4-17/h3-6,18-21,23-25,33H,7-16,30H2,1-2H3
InChIKeyVGFQCFBVVNODLQ-UHFFFAOYSA-N
MW502.10 g/mol
LogP3.48
Rot. Bonds7

About N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide

N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide (PubChem CID 11295027) has the molecular formula C28H40ClN3O3 and a molecular weight of 502.10 g/mol. Its IUPAC name is N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide
PubChem CID11295027
Molecular FormulaC28H40ClN3O3
Molecular Weight502.10 g/mol
Exact Mass501.28
IUPAC NameN-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(CO)C(=O)N(C1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)C1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H40ClN3O3/c1-28(2,16-33)27(35)32(25-20-10-18-9-19(12-20)13-21(25)11-18)23-7-8-31(15-23)26(34)24(30)14-17-3-5-22(29)6-4-17/h3-6,18-21,23-25,33H,7-16,30H2,1-2H3
InChIKeyVGFQCFBVVNODLQ-UHFFFAOYSA-N
XLogP3.48
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.10
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
CID 142684826
[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
CID 67346786
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
2-amino-3-(4-chlorophenyl)-1-[4-(3-phenylphenyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 69237841
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one
CID 103533022
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 70731117
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
(3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide
CID 24826434
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide?
The IUPAC name of N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide (CID 11295027) is N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide.
What is the SMILES notation for N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide?
The canonical SMILES for N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide is CC(C)(CO)C(=O)N(C1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)C1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide?
The InChIKey is VGFQCFBVVNODLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O3/c1-28(2,16-33)27(35)32(25-20-10-18-9-19(12-20)13-21(25)11-18)23-7-8-31(15-23)26(34)24(30)14-17-3-5-22(29)6-4-17/h3-6,18-21,23-25,33H,7-16,30H2,1-2H3.
What are the key properties of N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide?
N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide has a molecular weight of 502.10 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 11295027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).