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

C28H29Cl3N2O2 — CID 100694363

IUPAC(2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29Cl3N2O2/c1-2-3-15-32-28(35)26(17-20-7-5-4-6-8-20)33(19-22-11-14-24(30)25(31)16-22)27(34)18-21-9-12-23(29)13-10-21/h4-14,16,26H,2-3,15,17-19H2,1H3,(H,32,35)/t26-/m1/s1
InChIKeyBRPGRWOEMSNYGL-AREMUKBSSA-N
MW531.91 g/mol
LogP6.75
Rot. Bonds11

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

(2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100694363) has the molecular formula C28H29Cl3N2O2 and a molecular weight of 531.91 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100694363
Molecular FormulaC28H29Cl3N2O2
Molecular Weight531.91 g/mol
Exact Mass530.13
IUPAC Name(2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29Cl3N2O2/c1-2-3-15-32-28(35)26(17-20-7-5-4-6-8-20)33(19-22-11-14-24(30)25(31)16-22)27(34)18-21-9-12-23(29)13-10-21/h4-14,16,26H,2-3,15,17-19H2,1H3,(H,32,35)/t26-/m1/s1
InChIKeyBRPGRWOEMSNYGL-AREMUKBSSA-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

2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
(2R)-N-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100606220
(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671631
(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603449
(2S)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689323
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150941
N-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133258771
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100691771
(2R)-N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100696634
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641799
2-[(3-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621817
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641788

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100694363) is (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BRPGRWOEMSNYGL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29Cl3N2O2/c1-2-3-15-32-28(35)26(17-20-7-5-4-6-8-20)33(19-22-11-14-24(30)25(31)16-22)27(34)18-21-9-12-23(29)13-10-21/h4-14,16,26H,2-3,15,17-19H2,1H3,(H,32,35)/t26-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]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 (2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100694363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).