(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C24H32BrN3O5S — CID 125109501

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O5S/c1-6-17(2)26-24(30)18(3)27(15-19-11-13-20(25)14-12-19)23(29)16-28(34(5,31)32)21-9-7-8-10-22(21)33-4/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyRKEKLCLRFOAUNZ-MSOLQXFVSA-N
MW554.51 g/mol
LogP3.56
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125109501) has the molecular formula C24H32BrN3O5S and a molecular weight of 554.51 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125109501
Molecular FormulaC24H32BrN3O5S
Molecular Weight554.51 g/mol
Exact Mass553.12
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O5S/c1-6-17(2)26-24(30)18(3)27(15-19-11-13-20(25)14-12-19)23(29)16-28(34(5,31)32)21-9-7-8-10-22(21)33-4/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyRKEKLCLRFOAUNZ-MSOLQXFVSA-N
XLogP3.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide 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-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226477
2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226545
2-[(4-bromophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226543
(2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112310
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211750
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125072188
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125102169
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125097594
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125096903
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125104949
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125102981
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125105286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125109501) is (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is RKEKLCLRFOAUNZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H32BrN3O5S/c1-6-17(2)26-24(30)18(3)27(15-19-11-13-20(25)14-12-19)23(29)16-28(34(5,31)32)21-9-7-8-10-22(21)33-4/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30)/t17-,18+/m1/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 554.51 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125109501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).