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

C24H30Cl2N2O2 — CID 100717397

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C24H30Cl2N2O2/c1-4-17(3)27-24(30)22(5-2)28(16-19-12-13-20(25)15-21(19)26)23(29)14-11-18-9-7-6-8-10-18/h6-10,12-13,15,17,22H,4-5,11,14,16H2,1-3H3,(H,27,30)/t17-,22+/m0/s1
InChIKeyIGYACDGNAJAANE-HTAPYJJXSA-N
MW449.42 g/mol
LogP5.65
Rot. Bonds10

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

(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide (PubChem CID 100717397) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
PubChem CID100717397
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C24H30Cl2N2O2/c1-4-17(3)27-24(30)22(5-2)28(16-19-12-13-20(25)15-21(19)26)23(29)14-11-18-9-7-6-8-10-18/h6-10,12-13,15,17,22H,4-5,11,14,16H2,1-3H3,(H,27,30)/t17-,22+/m0/s1
InChIKeyIGYACDGNAJAANE-HTAPYJJXSA-N
XLogP5.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide
CID 100724107
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 100576679
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132712827
(2S)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100723150
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132703691
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725542
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100722041
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]butanamide
CID 132716647
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132616133
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]butanamide
CID 100725703
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133221139
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259512

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide (CID 100717397) is (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide?
The InChIKey is IGYACDGNAJAANE-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-4-17(3)27-24(30)22(5-2)28(16-19-12-13-20(25)15-21(19)26)23(29)14-11-18-9-7-6-8-10-18/h6-10,12-13,15,17,22H,4-5,11,14,16H2,1-3H3,(H,27,30)/t17-,22+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide has a molecular weight of 449.42 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide is sourced from PubChem (CID 100717397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).