(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide

C25H34BrN3O4S — CID 125096776

IUPAC(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-5-19(3)27-25(31)22(6-2)28(17-16-20-12-8-7-9-13-20)24(30)18-29(34(4,32)33)23-15-11-10-14-21(23)26/h7-15,19,22H,5-6,16-18H2,1-4H3,(H,27,31)/t19-,22+/m1/s1
InChIKeyQWOKZYJSNMQLOH-KNQAVFIVSA-N
MW552.54 g/mol
LogP3.98
Rot. Bonds12

About (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125096776) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID125096776
Molecular FormulaC25H34BrN3O4S
Molecular Weight552.54 g/mol
Exact Mass551.15
IUPAC Name(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-5-19(3)27-25(31)22(6-2)28(17-16-20-12-8-7-9-13-20)24(30)18-29(34(4,32)33)23-15-11-10-14-21(23)26/h7-15,19,22H,5-6,16-18H2,1-4H3,(H,27,31)/t19-,22+/m1/s1
InChIKeyQWOKZYJSNMQLOH-KNQAVFIVSA-N
XLogP3.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125071085
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125069512
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132739124
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132744202
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101900
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132742879
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132986072
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125098214
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125098213
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683804
(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091087
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide (CID 125096776) is (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is QWOKZYJSNMQLOH-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-5-19(3)27-25(31)22(6-2)28(17-16-20-12-8-7-9-13-20)24(30)18-29(34(4,32)33)23-15-11-10-14-21(23)26/h7-15,19,22H,5-6,16-18H2,1-4H3,(H,27,31)/t19-,22+/m1/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 552.54 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125096776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).