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

C28H30Cl2N2O2S — CID 100697892

IUPAC(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C28H30Cl2N2O2S/c1-2-3-17-31-28(34)26(18-21-11-6-4-7-12-21)32(19-23-24(29)15-10-16-25(23)30)27(33)20-35-22-13-8-5-9-14-22/h4-16,26H,2-3,17-20H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyAUUYLQIIWGDOPY-AREMUKBSSA-N
MW529.53 g/mol
LogP6.64
Rot. Bonds12

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

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide (PubChem CID 100697892) has the molecular formula C28H30Cl2N2O2S and a molecular weight of 529.53 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
PubChem CID100697892
Molecular FormulaC28H30Cl2N2O2S
Molecular Weight529.53 g/mol
Exact Mass528.14
IUPAC Name(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C28H30Cl2N2O2S/c1-2-3-17-31-28(34)26(18-21-11-6-4-7-12-21)32(19-23-24(29)15-10-16-25(23)30)27(33)20-35-22-13-8-5-9-14-22/h4-16,26H,2-3,17-20H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyAUUYLQIIWGDOPY-AREMUKBSSA-N
XLogP6.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207344
2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207345
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100697862
N-butyl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207349
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133207357
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207351
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924
(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585371
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100705797
2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 132671853
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 100510081
(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100706250

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide (CID 100697892) is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1.
What is the InChIKey of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The InChIKey is AUUYLQIIWGDOPY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2S/c1-2-3-17-31-28(34)26(18-21-11-6-4-7-12-21)32(19-23-24(29)15-10-16-25(23)30)27(33)20-35-22-13-8-5-9-14-22/h4-16,26H,2-3,17-20H2,1H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide has a molecular weight of 529.53 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 100697892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).