(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C24H31BrClN3O4S — CID 125101491

About (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125101491) has the molecular formula C24H31BrClN3O4S and a molecular weight of 572.95 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125101491
• Molecular Formula: C24H31BrClN3O4S
• Molecular Weight: 572.95 g/mol
• Exact Mass: 571.09
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C24H31BrClN3O4S/c1-6-16(2)27-24(31)18(4)28(14-19-10-12-20(25)13-11-19)23(30)15-29(34(5,32)33)22-9-7-8-21(26)17(22)3/h7-13,16,18H,6,14-15H2,1-5H3,(H,27,31)/t16-,18-/m0/s1
• InChIKey: HRRHKYVQWIAQIP-WMZOPIPTSA-N
• XLogP: 4.51
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.95
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125101491) is (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is HRRHKYVQWIAQIP-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H31BrClN3O4S/c1-6-16(2)27-24(31)18(4)28(14-19-10-12-20(25)13-11-19)23(30)15-29(34(5,32)33)22-9-7-8-21(26)17(22)3/h7-13,16,18H,6,14-15H2,1-5H3,(H,27,31)/t16-,18-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 572.95 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125101491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).