(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide

C22H29N3O2 — CID 70047046

IUPAC(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
SMILESNC(Cc1ccccc1)C(O)CN1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C22H29N3O2/c23-19(14-17-8-3-1-4-9-17)21(26)16-25-13-7-12-20(25)22(27)24-15-18-10-5-2-6-11-18/h1-6,8-11,19-21,26H,7,12-16,23H2,(H,24,27)/t19?,20-,21?/m0/s1
InChIKeyPCRJFOCTRHDICZ-KBWCOIMZSA-N
MW367.49 g/mol
LogP1.70
Rot. Bonds8

About (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide

(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide (PubChem CID 70047046) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
PubChem CID70047046
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
SMILESNC(Cc1ccccc1)C(O)CN1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C22H29N3O2/c23-19(14-17-8-3-1-4-9-17)21(26)16-25-13-7-12-20(25)22(27)24-15-18-10-5-2-6-11-18/h1-6,8-11,19-21,26H,7,12-16,23H2,(H,24,27)/t19?,20-,21?/m0/s1
InChIKeyPCRJFOCTRHDICZ-KBWCOIMZSA-N
XLogP1.70
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride
CID 86748768
(2S)-N-benzyl-1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67620978
(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 125136876
1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 154706248
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10222332
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 118736074
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 15947125
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 51094960

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide (CID 70047046) is (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide is NC(Cc1ccccc1)C(O)CN1CCC[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide?
The InChIKey is PCRJFOCTRHDICZ-KBWCOIMZSA-N. The full InChI is InChI=1S/C22H29N3O2/c23-19(14-17-8-3-1-4-9-17)21(26)16-25-13-7-12-20(25)22(27)24-15-18-10-5-2-6-11-18/h1-6,8-11,19-21,26H,7,12-16,23H2,(H,24,27)/t19?,20-,21?/m0/s1.
What are the key properties of (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide?
(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70047046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).