(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

C28H31ClN2O2 — CID 100585298

IUPAC(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C28H31ClN2O2/c1-2-3-17-30-28(33)26(19-22-11-6-4-7-12-22)31(21-23-13-8-5-9-14-23)27(32)20-24-15-10-16-25(29)18-24/h4-16,18,26H,2-3,17,19-21H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyVZGHRBPSDNDBAU-SANMLTNESA-N
MW463.02 g/mol
LogP5.44
Rot. Bonds11

About (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100585298) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100585298
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C28H31ClN2O2/c1-2-3-17-30-28(33)26(19-22-11-6-4-7-12-22)31(21-23-13-8-5-9-14-23)27(32)20-24-15-10-16-25(29)18-24/h4-16,18,26H,2-3,17,19-21H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyVZGHRBPSDNDBAU-SANMLTNESA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133258988
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 100629847
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585371
2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615049
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152720
2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200874
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614435
(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598428
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621239
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100585298) is (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is VZGHRBPSDNDBAU-SANMLTNESA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-2-3-17-30-28(33)26(19-22-11-6-4-7-12-22)31(21-23-13-8-5-9-14-23)27(32)20-24-15-10-16-25(29)18-24/h4-16,18,26H,2-3,17,19-21H2,1H3,(H,30,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 463.02 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100585298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).