(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide

C24H32BrN3O4S — CID 125095364

IUPAC(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-5-18(2)26-24(30)19(3)27(15-14-20-10-7-6-8-11-20)23(29)17-28(33(4,31)32)22-13-9-12-21(25)16-22/h6-13,16,18-19H,5,14-15,17H2,1-4H3,(H,26,30)/t18-,19-/m0/s1
InChIKeyPTTOXLHHHMTAEH-OALUTQOASA-N
MW538.51 g/mol
LogP3.59
Rot. Bonds11

About (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125095364) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID125095364
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-5-18(2)26-24(30)19(3)27(15-14-20-10-7-6-8-11-20)23(29)17-28(33(4,31)32)22-13-9-12-21(25)16-22/h6-13,16,18-19H,5,14-15,17H2,1-4H3,(H,26,30)/t18-,19-/m0/s1
InChIKeyPTTOXLHHHMTAEH-OALUTQOASA-N
XLogP3.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132724358
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132752940
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101600
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735757
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132945682
N-butan-2-yl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132728835
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125089524
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100561381
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132740706
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092035
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide (CID 125095364) is (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is PTTOXLHHHMTAEH-OALUTQOASA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-5-18(2)26-24(30)19(3)27(15-14-20-10-7-6-8-11-20)23(29)17-28(33(4,31)32)22-13-9-12-21(25)16-22/h6-13,16,18-19H,5,14-15,17H2,1-4H3,(H,26,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 538.51 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125095364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).