2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide

C31H36ClFN4O3 — CID 87900788

IUPAC2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide
SMILESCCC[C@H]1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NCCF)CCN1C(=O)C(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C31H36ClFN4O3/c1-2-5-27-31(40)37(17-16-36(27)30(39)26(34)19-21-9-12-25(32)13-10-21)28(29(38)35-15-14-33)20-22-8-11-23-6-3-4-7-24(23)18-22/h3-4,6-13,18,26-28H,2,5,14-17,19-20,34H2,1H3,(H,35,38)/t26?,27-,28?/m0/s1
InChIKeyOTHHPNLJRWLKTG-XLQDAESGSA-N
MW567.11 g/mol
LogP3.90
Rot. Bonds11

About 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide

2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide (PubChem CID 87900788) has the molecular formula C31H36ClFN4O3 and a molecular weight of 567.11 g/mol. Its IUPAC name is 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide
PubChem CID87900788
Molecular FormulaC31H36ClFN4O3
Molecular Weight567.11 g/mol
Exact Mass566.25
IUPAC Name2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide
SMILESCCC[C@H]1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NCCF)CCN1C(=O)C(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C31H36ClFN4O3/c1-2-5-27-31(40)37(17-16-36(27)30(39)26(34)19-21-9-12-25(32)13-10-21)28(29(38)35-15-14-33)20-22-8-11-23-6-3-4-7-24(23)18-22/h3-4,6-13,18,26-28H,2,5,14-17,19-20,34H2,1H3,(H,35,38)/t26?,27-,28?/m0/s1
InChIKeyOTHHPNLJRWLKTG-XLQDAESGSA-N
XLogP3.90
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 11756364
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 58737071
2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 22015674
(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
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
CID 42618120
(2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 15979123
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide
CID 91105417
(2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide
CID 46897441
tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25130145
methyl (2S)-2-[(3S)-3-ethyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate
CID 25132166
methyl (2S)-2-[(3S)-3-methyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate
CID 25132165
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide?
The IUPAC name of 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide (CID 87900788) is 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide?
The canonical SMILES for 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide is CCC[C@H]1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NCCF)CCN1C(=O)C(N)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide?
The InChIKey is OTHHPNLJRWLKTG-XLQDAESGSA-N. The full InChI is InChI=1S/C31H36ClFN4O3/c1-2-5-27-31(40)37(17-16-36(27)30(39)26(34)19-21-9-12-25(32)13-10-21)28(29(38)35-15-14-33)20-22-8-11-23-6-3-4-7-24(23)18-22/h3-4,6-13,18,26-28H,2,5,14-17,19-20,34H2,1H3,(H,35,38)/t26?,27-,28?/m0/s1.
What are the key properties of 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide?
2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide has a molecular weight of 567.11 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 87900788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).