(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C25H34BrN3O4S — CID 100737733

IUPAC(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-7-23(25(31)27-17(2)3)28(15-20-11-9-8-10-18(20)4)24(30)16-29(34(6,32)33)21-12-13-22(26)19(5)14-21/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,31)/t23-/m0/s1
InChIKeyRBGMWLOZKRZKNY-QHCPKHFHSA-N
MW552.54 g/mol
LogP4.16
Rot. Bonds10

About (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100737733) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID100737733
Molecular FormulaC25H34BrN3O4S
Molecular Weight552.54 g/mol
Exact Mass551.15
IUPAC Name(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-7-23(25(31)27-17(2)3)28(15-20-11-9-8-10-18(20)4)24(30)16-29(34(6,32)33)21-12-13-22(26)19(5)14-21/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,31)/t23-/m0/s1
InChIKeyRBGMWLOZKRZKNY-QHCPKHFHSA-N
XLogP4.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide 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

2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132742480
(2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100736620
(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737555
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682334
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682538
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680431
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132739153
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132687800
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567684
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635693
(2R)-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066626
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 100737733) is (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is RBGMWLOZKRZKNY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-7-23(25(31)27-17(2)3)28(15-20-11-9-8-10-18(20)4)24(30)16-29(34(6,32)33)21-12-13-22(26)19(5)14-21/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 552.54 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100737733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).