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

C23H26Cl4N2O2 — CID 100742780

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl4N2O2/c1-4-14(3)28-23(31)21(5-2)29(13-16-17(24)7-6-8-18(16)25)22(30)12-15-9-10-19(26)20(27)11-15/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,28,31)/t14-,21-/m0/s1
InChIKeyCJXJYFXVZDBVNS-QKKBWIMNSA-N
MW504.29 g/mol
LogP6.56
Rot. Bonds9

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (PubChem CID 100742780) has the molecular formula C23H26Cl4N2O2 and a molecular weight of 504.29 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
PubChem CID100742780
Molecular FormulaC23H26Cl4N2O2
Molecular Weight504.29 g/mol
Exact Mass502.07
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl4N2O2/c1-4-14(3)28-23(31)21(5-2)29(13-16-17(24)7-6-8-18(16)25)22(30)12-15-9-10-19(26)20(27)11-15/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,28,31)/t14-,21-/m0/s1
InChIKeyCJXJYFXVZDBVNS-QKKBWIMNSA-N
XLogP6.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.29
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
CID 100740299
(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-(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
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100734924
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100734919
(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-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100734904
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
CID 100732069
N-butan-2-yl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132721062
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide
CID 100733331

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (CID 100742780) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is CJXJYFXVZDBVNS-QKKBWIMNSA-N. The full InChI is InChI=1S/C23H26Cl4N2O2/c1-4-14(3)28-23(31)21(5-2)29(13-16-17(24)7-6-8-18(16)25)22(30)12-15-9-10-19(26)20(27)11-15/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,28,31)/t14-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 504.29 g/mol, XLogP of 6.56, 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-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100742780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).