(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C28H28Cl4N2O2 — CID 100688664

IUPAC(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C28H28Cl4N2O2/c1-2-3-14-33-28(36)26(15-19-8-5-4-6-9-19)34(18-20-12-13-21(29)16-25(20)32)27(35)17-22-23(30)10-7-11-24(22)31/h4-13,16,26H,2-3,14-15,17-18H2,1H3,(H,33,36)/t26-/m1/s1
InChIKeyRPZYRMYPKJCZML-AREMUKBSSA-N
MW566.36 g/mol
LogP7.40
Rot. Bonds11

About (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100688664) has the molecular formula C28H28Cl4N2O2 and a molecular weight of 566.36 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100688664
Molecular FormulaC28H28Cl4N2O2
Molecular Weight566.36 g/mol
Exact Mass564.09
IUPAC Name(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C28H28Cl4N2O2/c1-2-3-14-33-28(36)26(15-19-8-5-4-6-9-19)34(18-20-12-13-21(29)16-25(20)32)27(35)17-22-23(30)10-7-11-24(22)31/h4-13,16,26H,2-3,14-15,17-18H2,1H3,(H,33,36)/t26-/m1/s1
InChIKeyRPZYRMYPKJCZML-AREMUKBSSA-N
XLogP7.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.36
LogP ≤ 57.40
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

(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585371
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
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-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100681260
(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-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153400
(2S)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598379

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100688664) is (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RPZYRMYPKJCZML-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28Cl4N2O2/c1-2-3-14-33-28(36)26(15-19-8-5-4-6-9-19)34(18-20-12-13-21(29)16-25(20)32)27(35)17-22-23(30)10-7-11-24(22)31/h4-13,16,26H,2-3,14-15,17-18H2,1H3,(H,33,36)/t26-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 566.36 g/mol, XLogP of 7.40, 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-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100688664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).