(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide

C24H30Cl2N2O2 — CID 100733331

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C24H30Cl2N2O2/c1-5-17(4)27-24(30)22(6-2)28(15-19-11-12-20(25)21(26)13-19)23(29)14-18-9-7-16(3)8-10-18/h7-13,17,22H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,22+/m1/s1
InChIKeyADRXJSMFIZNPMD-VGSWGCGISA-N
MW449.42 g/mol
LogP5.57
Rot. Bonds9

About (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide (PubChem CID 100733331) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide
PubChem CID100733331
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C24H30Cl2N2O2/c1-5-17(4)27-24(30)22(6-2)28(15-19-11-12-20(25)21(26)13-19)23(29)14-18-9-7-16(3)8-10-18/h7-13,17,22H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,22+/m1/s1
InChIKeyADRXJSMFIZNPMD-VGSWGCGISA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
CID 100732069
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100731042
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100683112
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100734904
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100734919
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100734924
2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132986033
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100666574
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100742780
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100687476
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132708071
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563627

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide (CID 100733331) is (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide?
The InChIKey is ADRXJSMFIZNPMD-VGSWGCGISA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-5-17(4)27-24(30)22(6-2)28(15-19-11-12-20(25)21(26)13-19)23(29)14-18-9-7-16(3)8-10-18/h7-13,17,22H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide has a molecular weight of 449.42 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide is sourced from PubChem (CID 100733331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).