(2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide

C30H29ClN2O2 — CID 100708153

IUPAC(2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C30H29ClN2O2/c1-32-30(35)28(20-22-9-3-2-4-10-22)33(21-23-11-7-15-26(31)19-23)29(34)18-17-25-14-8-13-24-12-5-6-16-27(24)25/h2-16,19,28H,17-18,20-21H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyDFBNXSITKMOOOK-NDEPHWFRSA-N
MW485.03 g/mol
LogP5.81
Rot. Bonds9

About (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide (PubChem CID 100708153) has the molecular formula C30H29ClN2O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
PubChem CID100708153
Molecular FormulaC30H29ClN2O2
Molecular Weight485.03 g/mol
Exact Mass484.19
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C30H29ClN2O2/c1-32-30(35)28(20-22-9-3-2-4-10-22)33(21-23-11-7-15-26(31)19-23)29(34)18-17-25-14-8-13-24-12-5-6-16-27(24)25/h2-16,19,28H,17-18,20-21H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyDFBNXSITKMOOOK-NDEPHWFRSA-N
XLogP5.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132621952
2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132623446
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100708556
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100705582
2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132612682
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618943
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100707075
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682510
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132612685
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132611125
2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212215
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide (CID 100708153) is (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The InChIKey is DFBNXSITKMOOOK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H29ClN2O2/c1-32-30(35)28(20-22-9-3-2-4-10-22)33(21-23-11-7-15-26(31)19-23)29(34)18-17-25-14-8-13-24-12-5-6-16-27(24)25/h2-16,19,28H,17-18,20-21H2,1H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide has a molecular weight of 485.03 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100708153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).