(2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

C33H39FN4O5 — CID 25132864

IUPAC(2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
InChIInChI=1S/C33H39FN4O5/c1-4-7-28-33(42)38(29(31(40)35-2)20-23-10-13-24-8-5-6-9-25(24)18-23)17-16-37(28)32(41)27(36-30(39)21-43-3)19-22-11-14-26(34)15-12-22/h5-6,8-15,18,27-29H,4,7,16-17,19-21H2,1-3H3,(H,35,40)(H,36,39)/t27-,28+,29+/m1/s1
InChIKeyVTKKYXSRNMKYHV-ULNSLHSMSA-N
MW590.70 g/mol
LogP2.85
Rot. Bonds12

About (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

(2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (PubChem CID 25132864) has the molecular formula C33H39FN4O5 and a molecular weight of 590.70 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
PubChem CID25132864
Molecular FormulaC33H39FN4O5
Molecular Weight590.70 g/mol
Exact Mass590.29
IUPAC Name(2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
InChIInChI=1S/C33H39FN4O5/c1-4-7-28-33(42)38(29(31(40)35-2)20-23-10-13-24-8-5-6-9-25(24)18-23)17-16-37(28)32(41)27(36-30(39)21-43-3)19-22-11-14-26(34)15-12-22/h5-6,8-15,18,27-29H,4,7,16-17,19-21H2,1-3H3,(H,35,40)(H,36,39)/t27-,28+,29+/m1/s1
InChIKeyVTKKYXSRNMKYHV-ULNSLHSMSA-N
XLogP2.85
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (CID 25132864) is (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC.
What is the InChIKey of (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The InChIKey is VTKKYXSRNMKYHV-ULNSLHSMSA-N. The full InChI is InChI=1S/C33H39FN4O5/c1-4-7-28-33(42)38(29(31(40)35-2)20-23-10-13-24-8-5-6-9-25(24)18-23)17-16-37(28)32(41)27(36-30(39)21-43-3)19-22-11-14-26(34)15-12-22/h5-6,8-15,18,27-29H,4,7,16-17,19-21H2,1-3H3,(H,35,40)(H,36,39)/t27-,28+,29+/m1/s1.
What are the key properties of (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
(2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide has a molecular weight of 590.70 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 25132864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).