(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H29Br2N3O4S — CID 125072870

IUPAC(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C23H29Br2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-7-6-8-19(24)12-18)22(29)14-28(33(5,31)32)20-9-10-21(25)16(3)11-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m1/s1
InChIKeyRWUSVBLCQDONHN-QGZVFWFLSA-N
MW603.38 g/mol
LogP4.23
Rot. Bonds9

About (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125072870) has the molecular formula C23H29Br2N3O4S and a molecular weight of 603.38 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125072870
Molecular FormulaC23H29Br2N3O4S
Molecular Weight603.38 g/mol
Exact Mass601.02
IUPAC Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C23H29Br2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-7-6-8-19(24)12-18)22(29)14-28(33(5,31)32)20-9-10-21(25)16(3)11-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m1/s1
InChIKeyRWUSVBLCQDONHN-QGZVFWFLSA-N
XLogP4.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide 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)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100728266
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125069561
2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194561
2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194590
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194669
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211362
N-[(3-bromophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194691
(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100726897
2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194612
(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100564963
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125073595
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132628413

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125072870) is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)ccc1Br.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is RWUSVBLCQDONHN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29Br2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-7-6-8-19(24)12-18)22(29)14-28(33(5,31)32)20-9-10-21(25)16(3)11-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 603.38 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125072870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).