(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide

C25H32Cl2N2O2 — CID 100740299

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C25H32Cl2N2O2/c1-6-18(5)28-25(31)23(7-2)29(15-20-21(26)9-8-10-22(20)27)24(30)14-19-12-11-16(3)17(4)13-19/h8-13,18,23H,6-7,14-15H2,1-5H3,(H,28,31)/t18-,23-/m0/s1
InChIKeyZDFCODJQVKUJQA-MBSDFSHPSA-N
MW463.45 g/mol
LogP5.87
Rot. Bonds9

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide (PubChem CID 100740299) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
PubChem CID100740299
Molecular FormulaC25H32Cl2N2O2
Molecular Weight463.45 g/mol
Exact Mass462.18
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C25H32Cl2N2O2/c1-6-18(5)28-25(31)23(7-2)29(15-20-21(26)9-8-10-22(20)27)24(30)14-19-12-11-16(3)17(4)13-19/h8-13,18,23H,6-7,14-15H2,1-5H3,(H,28,31)/t18-,23-/m0/s1
InChIKeyZDFCODJQVKUJQA-MBSDFSHPSA-N
XLogP5.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
CID 100740282
(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-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
CID 100732069
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100739752
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100735474
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100742824
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]butanamide
CID 100708371
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylbutanamide
CID 132664741
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677093
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125104552
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716275
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100555458

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide (CID 100740299) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide?
The InChIKey is ZDFCODJQVKUJQA-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2/c1-6-18(5)28-25(31)23(7-2)29(15-20-21(26)9-8-10-22(20)27)24(30)14-19-12-11-16(3)17(4)13-19/h8-13,18,23H,6-7,14-15H2,1-5H3,(H,28,31)/t18-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide has a molecular weight of 463.45 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide is sourced from PubChem (CID 100740299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).