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

C25H33BrN2O3 — CID 100684019

IUPAC(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O3/c1-6-19(5)27-25(30)23(7-2)28(15-20-10-8-17(3)9-11-20)24(29)16-31-21-12-13-22(26)18(4)14-21/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23+/m1/s1
InChIKeyGPPNICQBFBBHBG-XXBNENTESA-N
MW489.45 g/mol
LogP5.17
Rot. Bonds10

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

(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100684019) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100684019
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O3/c1-6-19(5)27-25(30)23(7-2)28(15-20-10-8-17(3)9-11-20)24(29)16-31-21-12-13-22(26)18(4)14-21/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23+/m1/s1
InChIKeyGPPNICQBFBBHBG-XXBNENTESA-N
XLogP5.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100683944
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619547
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226645
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677444
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713028
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715415
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711731
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677330
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100677266
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100722436
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100684019) is (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is GPPNICQBFBBHBG-XXBNENTESA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-6-19(5)27-25(30)23(7-2)28(15-20-10-8-17(3)9-11-20)24(29)16-31-21-12-13-22(26)18(4)14-21/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23+/m1/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 489.45 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100684019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).