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

C28H29Cl3N2O2 — CID 100641799

IUPAC(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl3N2O2/c1-2-3-15-32-28(35)26(16-20-7-5-4-6-8-20)33(19-21-9-12-23(29)13-10-21)27(34)17-22-11-14-24(30)18-25(22)31/h4-14,18,26H,2-3,15-17,19H2,1H3,(H,32,35)/t26-/m0/s1
InChIKeyOGNYYVOAUYRINV-SANMLTNESA-N
MW531.91 g/mol
LogP6.75
Rot. Bonds11

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

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100641799) has the molecular formula C28H29Cl3N2O2 and a molecular weight of 531.91 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID100641799
Molecular FormulaC28H29Cl3N2O2
Molecular Weight531.91 g/mol
Exact Mass530.13
IUPAC Name(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl3N2O2/c1-2-3-15-32-28(35)26(16-20-7-5-4-6-8-20)33(19-21-9-12-23(29)13-10-21)27(34)17-22-11-14-24(30)18-25(22)31/h4-14,18,26H,2-3,15-17,19H2,1H3,(H,32,35)/t26-/m0/s1
InChIKeyOGNYYVOAUYRINV-SANMLTNESA-N
XLogP6.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 56.75
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

(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
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152720
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680294
N-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133258771
N-butyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153058
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
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)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100641235
(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]butanamide
CID 100688490
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641892

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide (CID 100641799) is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is OGNYYVOAUYRINV-SANMLTNESA-N. The full InChI is InChI=1S/C28H29Cl3N2O2/c1-2-3-15-32-28(35)26(16-20-7-5-4-6-8-20)33(19-21-9-12-23(29)13-10-21)27(34)17-22-11-14-24(30)18-25(22)31/h4-14,18,26H,2-3,15-17,19H2,1H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 531.91 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100641799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).