(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide

C35H35FN4O4 — CID 173187343

IUPAC(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide
SMILESNC(=O)CC[C@H]1C(=O)N([C@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C35H35FN4O4/c36-28-15-11-24(12-16-28)13-19-33(42)39-20-21-40(35(44)30(39)17-18-32(37)41)31(34(43)38-29-8-2-1-3-9-29)23-25-10-14-26-6-4-5-7-27(26)22-25/h1-12,14-16,22,30-31H,13,17-21,23H2,(H2,37,41)(H,38,43)/t30-,31+/m0/s1
InChIKeyJCZOUGSJTBHCIW-IOWSJCHKSA-N
MW594.69 g/mol
LogP4.47
Rot. Bonds11

About (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide

(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide (PubChem CID 173187343) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide
PubChem CID173187343
Molecular FormulaC35H35FN4O4
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC Name(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide
SMILESNC(=O)CC[C@H]1C(=O)N([C@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C35H35FN4O4/c36-28-15-11-24(12-16-28)13-19-33(42)39-20-21-40(35(44)30(39)17-18-32(37)41)31(34(43)38-29-8-2-1-3-9-29)23-25-10-14-26-6-4-5-7-27(26)22-25/h1-12,14-16,22,30-31H,13,17-21,23H2,(H2,37,41)(H,38,43)/t30-,31+/m0/s1
InChIKeyJCZOUGSJTBHCIW-IOWSJCHKSA-N
XLogP4.47
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 23643664
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 10530375
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 10769059
N-(4-{4-[benzyl(phenyl)amino]piperidin-1-yl}butylnaphthalen-2-carboxamide
CID 24873453
(3S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-[(1S)-2-(methylamino)-1-(2-naphthalenylmethyl)-2-oxoethyl]-3-oxo-2-propyl-1-piperazinyl}-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 25129453
N-[(2R)-1-[[(2R)-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 44437979
(S)-2-[(S)-4-(4-Dimethylamino-benzyl)-3-isobutyl-2,5-dioxo-[1,4]diazepan-1-yl]-N-methyl-3-naphthalen-2-yl-propionamide
CID 10208622
2-(N-(2-anilinoacetyl)-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56645146
N-Methyl-N-phenylglycyl-N-cyclohexyl-N2-(3-fluorophenyl)-2-(2-methylphenyl)glycinamide
CID 56645355
Biphenyl-2-carboxylic acid {4-[4-(diethylcarbamoyl-phenyl-methyl)-piperazin-1-yl]-3-fluoro-phenyl}-amide
CID 56670260
(2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-(2-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 70682102
(2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 70696753

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide?
The IUPAC name of (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide (CID 173187343) is (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide is NC(=O)CC[C@H]1C(=O)N([C@H](Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide?
The InChIKey is JCZOUGSJTBHCIW-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H35FN4O4/c36-28-15-11-24(12-16-28)13-19-33(42)39-20-21-40(35(44)30(39)17-18-32(37)41)31(34(43)38-29-8-2-1-3-9-29)23-25-10-14-26-6-4-5-7-27(26)22-25/h1-12,14-16,22,30-31H,13,17-21,23H2,(H2,37,41)(H,38,43)/t30-,31+/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide?
(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide has a molecular weight of 594.69 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide is sourced from PubChem (CID 173187343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).