(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C23H27BrCl2N2O3 — CID 100704816

IUPAC(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H27BrCl2N2O3/c1-4-15(3)27-23(30)20(5-2)28(13-16-6-8-17(25)9-7-16)22(29)14-31-21-11-10-18(26)12-19(21)24/h6-12,15,20H,4-5,13-14H2,1-3H3,(H,27,30)/t15-,20-/m0/s1
InChIKeyCYIPDXPXKWYUDJ-YWZLYKJASA-N
MW530.29 g/mol
LogP5.86
Rot. Bonds10

About (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100704816) has the molecular formula C23H27BrCl2N2O3 and a molecular weight of 530.29 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100704816
Molecular FormulaC23H27BrCl2N2O3
Molecular Weight530.29 g/mol
Exact Mass528.06
IUPAC Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H27BrCl2N2O3/c1-4-15(3)27-23(30)20(5-2)28(13-16-6-8-17(25)9-7-16)22(29)14-31-21-11-10-18(26)12-19(21)24/h6-12,15,20H,4-5,13-14H2,1-3H3,(H,27,30)/t15-,20-/m0/s1
InChIKeyCYIPDXPXKWYUDJ-YWZLYKJASA-N
XLogP5.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564101
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100705292
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132741874
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132679367
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677415
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708672
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132947080
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 100708034
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627979
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705140
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705154
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100704621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100704816) is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is CYIPDXPXKWYUDJ-YWZLYKJASA-N. The full InChI is InChI=1S/C23H27BrCl2N2O3/c1-4-15(3)27-23(30)20(5-2)28(13-16-6-8-17(25)9-7-16)22(29)14-31-21-11-10-18(26)12-19(21)24/h6-12,15,20H,4-5,13-14H2,1-3H3,(H,27,30)/t15-,20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 530.29 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100704816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).