(2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide

C26H34FN3O3 — CID 129246036

IUPAC(2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H34FN3O3/c1-15(31)28-22(14-16-4-6-21(27)7-5-16)26(33)30-8-2-3-23(30)25(32)29-24-19-10-17-9-18(12-19)13-20(24)11-17/h4-7,17-20,22-24H,2-3,8-14H2,1H3,(H,28,31)(H,29,32)/t17?,18?,19?,20?,22-,23+,24?/m0/s1
InChIKeyCGOUIAUBZUEHGS-HMEGWOCUSA-N
MW455.57 g/mol
LogP2.80
Rot. Bonds6

About (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide (PubChem CID 129246036) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide
PubChem CID129246036
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name(2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H34FN3O3/c1-15(31)28-22(14-16-4-6-21(27)7-5-16)26(33)30-8-2-3-23(30)25(32)29-24-19-10-17-9-18(12-19)13-20(24)11-17/h4-7,17-20,22-24H,2-3,8-14H2,1H3,(H,28,31)(H,29,32)/t17?,18?,19?,20?,22-,23+,24?/m0/s1
InChIKeyCGOUIAUBZUEHGS-HMEGWOCUSA-N
XLogP2.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-3-(methylamino)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10322542
2-Adamantanecarbonyl-arg-phe-NH2 trifluoroacetate
CID 53320361
beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
CID 25271577
(2R)-N-(adamantan-2-yl)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 46888842
(2R)-N-(adamantan-2-yl)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 46888843
Phepropeptin B
CID 10865444
Phepropeptin A
CID 11039712
H-Ala-Pro-Phe-Phe-NH2
CID 46229263
N,N'-(hexane-1,6-diyl)bis(1-((2S)-2-cyclohexyl-2-((N-methyl-L-alanyl)amino)acetyl)-L-prolyl-beta-phenyl-L-phenylalaninamide)
CID 23657864
L-Alanyl-L-Valyl-N-(2,2-Diphenylethyl)-L-Prolinamide
CID 25195344
(S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid (4-amino-cyclohexylmethyl)-amide
CID 10694782

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide (CID 129246036) is (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide is CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide?
The InChIKey is CGOUIAUBZUEHGS-HMEGWOCUSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-15(31)28-22(14-16-4-6-21(27)7-5-16)26(33)30-8-2-3-23(30)25(32)29-24-19-10-17-9-18(12-19)13-20(24)11-17/h4-7,17-20,22-24H,2-3,8-14H2,1H3,(H,28,31)(H,29,32)/t17?,18?,19?,20?,22-,23+,24?/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129246036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).