(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

C36H39BrClN3O4S — CID 125104068

About (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125104068) has the molecular formula C36H39BrClN3O4S and a molecular weight of 725.15 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125104068
• Molecular Formula: C36H39BrClN3O4S
• Molecular Weight: 725.15 g/mol
• Exact Mass: 723.15
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H39BrClN3O4S/c1-5-27(4)39-36(43)34(22-28-10-7-6-8-11-28)40(23-29-12-9-13-30(37)21-29)35(42)24-41(33-19-16-31(38)20-26(33)3)46(44,45)32-17-14-25(2)15-18-32/h6-21,27,34H,5,22-24H2,1-4H3,(H,39,43)/t27-,34+/m1/s1
• InChIKey: JUIVVICLNMVTQD-YJNPBZNESA-N
• XLogP: 7.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.15
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (CID 125104068) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is JUIVVICLNMVTQD-YJNPBZNESA-N. The full InChI is InChI=1S/C36H39BrClN3O4S/c1-5-27(4)39-36(43)34(22-28-10-7-6-8-11-28)40(23-29-12-9-13-30(37)21-29)35(42)24-41(33-19-16-31(38)20-26(33)3)46(44,45)32-17-14-25(2)15-18-32/h6-21,27,34H,5,22-24H2,1-4H3,(H,39,43)/t27-,34+/m1/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 725.15 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125104068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).