(4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid

C32H34FN3O6 — CID 22827573

IUPAC(4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)CC(=O)N1C[C@@H](Oc2ccc(F)cc2)CC1(C)C(=O)O
InChIInChI=1S/C32H34FN3O6/c1-32(31(40)41)18-26(42-25-15-13-24(33)14-16-25)19-36(32)29(38)21-35(2)20-28(37)27(17-22-9-5-3-6-10-22)34-30(39)23-11-7-4-8-12-23/h3-16,26-27H,17-21H2,1-2H3,(H,34,39)(H,40,41)/t26-,27?,32?/m0/s1
InChIKeyVOQXODYAMLDKHH-GEDHVSJLSA-N
MW575.64 g/mol
LogP3.19
Rot. Bonds12

About (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid

(4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 22827573) has the molecular formula C32H34FN3O6 and a molecular weight of 575.64 g/mol. Its IUPAC name is (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID22827573
Molecular FormulaC32H34FN3O6
Molecular Weight575.64 g/mol
Exact Mass575.24
IUPAC Name(4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)CC(=O)N1C[C@@H](Oc2ccc(F)cc2)CC1(C)C(=O)O
InChIInChI=1S/C32H34FN3O6/c1-32(31(40)41)18-26(42-25-15-13-24(33)14-16-25)19-36(32)29(38)21-35(2)20-28(37)27(17-22-9-5-3-6-10-22)34-30(39)23-11-7-4-8-12-23/h3-16,26-27H,17-21H2,1-2H3,(H,34,39)(H,40,41)/t26-,27?,32?/m0/s1
InChIKeyVOQXODYAMLDKHH-GEDHVSJLSA-N
XLogP3.19
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-1-[(2S)-2-[[(3S)-3-benzamido-2-oxo-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54395981
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
[(2R,5S)-5-benzamido-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-4-oxohexyl] acetate
CID 164978484
4-fluoro-N-[1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707402
4-fluoro-N-[(2S)-1-[[(3R)-1-methylpyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 165121978
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
N-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 51730216
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
N-[2-[[1-(4-fluoro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide
CID 162471156

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid (CID 22827573) is (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid is CN(CC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)CC(=O)N1C[C@@H](Oc2ccc(F)cc2)CC1(C)C(=O)O.
What is the InChIKey of (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VOQXODYAMLDKHH-GEDHVSJLSA-N. The full InChI is InChI=1S/C32H34FN3O6/c1-32(31(40)41)18-26(42-25-15-13-24(33)14-16-25)19-36(32)29(38)21-35(2)20-28(37)27(17-22-9-5-3-6-10-22)34-30(39)23-11-7-4-8-12-23/h3-16,26-27H,17-21H2,1-2H3,(H,34,39)(H,40,41)/t26-,27?,32?/m0/s1.
What are the key properties of (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid?
(4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 575.64 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22827573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).