(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C31H38BrN3O4S — CID 125107096

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125107096) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125107096
• Molecular Formula: C31H38BrN3O4S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 627.18
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)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(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H38BrN3O4S/c1-7-24(5)33-31(37)25(6)34(19-26-11-13-27(32)14-12-26)30(36)20-35(29-17-10-22(3)18-23(29)4)40(38,39)28-15-8-21(2)9-16-28/h8-18,24-25H,7,19-20H2,1-6H3,(H,33,37)/t24-,25-/m0/s1
• InChIKey: MHAPHVVYHCXJAX-DQEYMECFSA-N
• XLogP: 5.90
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	5.90
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-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125107096) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)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(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is MHAPHVVYHCXJAX-DQEYMECFSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-7-24(5)33-31(37)25(6)34(19-26-11-13-27(32)14-12-26)30(36)20-35(29-17-10-22(3)18-23(29)4)40(38,39)28-15-8-21(2)9-16-28/h8-18,24-25H,7,19-20H2,1-6H3,(H,33,37)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 628.63 g/mol, XLogP of 5.90, 11 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-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125107096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).