(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C32H38F3N3O4 — CID 129245901

IUPAC(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N3O2.C2HF3O2/c31-26(18-19-6-4-9-23(13-19)22-7-2-1-3-8-22)30(35)33-11-5-10-27(33)29(34)32-28-24-14-20-12-21(16-24)17-25(28)15-20;3-2(4,5)1(6)7/h1-4,6-9,13,20-21,24-28H,5,10-12,14-18,31H2,(H,32,34);(H,6,7)/t20?,21?,24?,25?,26-,27+,28?;/m0./s1
InChIKeyPSJNEBPXTGSPLB-BOTJEEISSA-N
MW585.67 g/mol
LogP4.79
Rot. Bonds6

About (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 129245901) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID129245901
Molecular FormulaC32H38F3N3O4
Molecular Weight585.67 g/mol
Exact Mass585.28
IUPAC Name(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N3O2.C2HF3O2/c31-26(18-19-6-4-9-23(13-19)22-7-2-1-3-8-22)30(35)33-11-5-10-27(33)29(34)32-28-24-14-20-12-21(16-24)17-25(28)15-20;3-2(4,5)1(6)7/h1-4,6-9,13,20-21,24-28H,5,10-12,14-18,31H2,(H,32,34);(H,6,7)/t20?,21?,24?,25?,26-,27+,28?;/m0./s1
InChIKeyPSJNEBPXTGSPLB-BOTJEEISSA-N
XLogP4.79
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
CID 139348958
(2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46944886
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939
[(1R)-1-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic acid
CID 5289192
[(1S)-1-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic acid
CID 100995515
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 129245901) is (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PSJNEBPXTGSPLB-BOTJEEISSA-N. The full InChI is InChI=1S/C30H37N3O2.C2HF3O2/c31-26(18-19-6-4-9-23(13-19)22-7-2-1-3-8-22)30(35)33-11-5-10-27(33)29(34)32-28-24-14-20-12-21(16-24)17-25(28)15-20;3-2(4,5)1(6)7/h1-4,6-9,13,20-21,24-28H,5,10-12,14-18,31H2,(H,32,34);(H,6,7)/t20?,21?,24?,25?,26-,27+,28?;/m0./s1.
What are the key properties of (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.67 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129245901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).