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

C30H35FN4O3 — CID 25133907

IUPAC(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)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](N)Cc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O3/c1-3-6-26-30(38)35(16-15-34(26)29(37)25(32)18-20-10-13-24(31)14-11-20)27(28(36)33-2)19-21-9-12-22-7-4-5-8-23(22)17-21/h4-5,7-14,17,25-27H,3,6,15-16,18-19,32H2,1-2H3,(H,33,36)/t25-,26+,27+/m1/s1
InChIKeyFBIBREHNRFMLIZ-PVHODMMVSA-N
MW518.63 g/mol
LogP3.05
Rot. Bonds9

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

(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (PubChem CID 25133907) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
PubChem CID25133907
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC Name(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)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](N)Cc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O3/c1-3-6-26-30(38)35(16-15-34(26)29(37)25(32)18-20-10-13-24(31)14-11-20)27(28(36)33-2)19-21-9-12-22-7-4-5-8-23(22)17-21/h4-5,7-14,17,25-27H,3,6,15-16,18-19,32H2,1-2H3,(H,33,36)/t25-,26+,27+/m1/s1
InChIKeyFBIBREHNRFMLIZ-PVHODMMVSA-N
XLogP3.05
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide (CID 25133907) is (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)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](N)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
The InChIKey is FBIBREHNRFMLIZ-PVHODMMVSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-3-6-26-30(38)35(16-15-34(26)29(37)25(32)18-20-10-13-24(31)14-11-20)27(28(36)33-2)19-21-9-12-22-7-4-5-8-23(22)17-21/h4-5,7-14,17,25-27H,3,6,15-16,18-19,32H2,1-2H3,(H,33,36)/t25-,26+,27+/m1/s1.
What are the key properties of (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide?
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide has a molecular weight of 518.63 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 25133907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).