(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide

C29H32Cl2N2O2 — CID 100681260

IUPAC(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C29H32Cl2N2O2/c1-2-3-18-32-29(35)27(19-23-12-8-5-9-13-23)33(21-24-15-16-25(30)20-26(24)31)28(34)17-14-22-10-6-4-7-11-22/h4-13,15-16,20,27H,2-3,14,17-19,21H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyREQWVNZNNPRBDG-MHZLTWQESA-N
MW511.49 g/mol
LogP6.48
Rot. Bonds12

About (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide (PubChem CID 100681260) has the molecular formula C29H32Cl2N2O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
PubChem CID100681260
Molecular FormulaC29H32Cl2N2O2
Molecular Weight511.49 g/mol
Exact Mass510.18
IUPAC Name(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C29H32Cl2N2O2/c1-2-3-18-32-29(35)27(19-23-12-8-5-9-13-23)33(21-24-15-16-25(30)20-26(24)31)28(34)17-14-22-10-6-4-7-11-22/h4-13,15-16,20,27H,2-3,14,17-19,21H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyREQWVNZNNPRBDG-MHZLTWQESA-N
XLogP6.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 56.48
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-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100688490
N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133206870
(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100688664
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100686165
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
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133206988
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641799
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641788
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133231734
N-butyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153058
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100687440

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide (CID 100681260) is (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1.
What is the InChIKey of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The InChIKey is REQWVNZNNPRBDG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32Cl2N2O2/c1-2-3-18-32-29(35)27(19-23-12-8-5-9-13-23)33(21-24-15-16-25(30)20-26(24)31)28(34)17-14-22-10-6-4-7-11-22/h4-13,15-16,20,27H,2-3,14,17-19,21H2,1H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide has a molecular weight of 511.49 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 100681260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).