(2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide

C31H34FN3O6 — CID 173370930

IUPAC(2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCN(C(=O)C(CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1ccc(F)cc1)C(C=O)Cc1ccc(O)cc1
InChIInChI=1S/C31H34FN3O6/c1-35(25(19-36)17-23-9-14-26(38)15-10-23)31(41)28(20-37)34-30(40)27(18-22-5-3-2-4-6-22)33-29(39)16-11-21-7-12-24(32)13-8-21/h2-10,12-15,19,25,27-28,37-38H,11,16-18,20H2,1H3,(H,33,39)(H,34,40)/t25?,27-,28?/m1/s1
InChIKeyPNVRTUGKLKWSPS-YVVHSEAESA-N
MW563.63 g/mol
LogP1.94
Rot. Bonds14

About (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide

(2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 173370930) has the molecular formula C31H34FN3O6 and a molecular weight of 563.63 g/mol. Its IUPAC name is (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID173370930
Molecular FormulaC31H34FN3O6
Molecular Weight563.63 g/mol
Exact Mass563.24
IUPAC Name(2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCN(C(=O)C(CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1ccc(F)cc1)C(C=O)Cc1ccc(O)cc1
InChIInChI=1S/C31H34FN3O6/c1-35(25(19-36)17-23-9-14-26(38)15-10-23)31(41)28(20-37)34-30(40)27(18-22-5-3-2-4-6-22)33-29(39)16-11-21-7-12-24(32)13-8-21/h2-10,12-15,19,25,27-28,37-38H,11,16-18,20H2,1H3,(H,33,39)(H,34,40)/t25?,27-,28?/m1/s1
InChIKeyPNVRTUGKLKWSPS-YVVHSEAESA-N
XLogP1.94
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
(2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide
CID 46879121
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 70475994
(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
CID 87133874
(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 118234296
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 91824176
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 46878831
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 177351939
(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 162648106

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide (CID 173370930) is (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide is CN(C(=O)C(CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1ccc(F)cc1)C(C=O)Cc1ccc(O)cc1.
What is the InChIKey of (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is PNVRTUGKLKWSPS-YVVHSEAESA-N. The full InChI is InChI=1S/C31H34FN3O6/c1-35(25(19-36)17-23-9-14-26(38)15-10-23)31(41)28(20-37)34-30(40)27(18-22-5-3-2-4-6-22)33-29(39)16-11-21-7-12-24(32)13-8-21/h2-10,12-15,19,25,27-28,37-38H,11,16-18,20H2,1H3,(H,33,39)(H,34,40)/t25?,27-,28?/m1/s1.
What are the key properties of (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide?
(2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 563.63 g/mol, XLogP of 1.94, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-fluorophenyl)propanoylamino]-N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 173370930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).