(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H36BrN3O4S — CID 100518296

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100518296) has the molecular formula C34H36BrN3O4S and a molecular weight of 662.65 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100518296
• Molecular Formula: C34H36BrN3O4S
• Molecular Weight: 662.65 g/mol
• Exact Mass: 661.16
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C34H36BrN3O4S/c1-25(2)36-34(40)32(22-27-13-6-4-7-14-27)37(23-28-15-11-16-29(35)21-28)33(39)24-38(30-17-10-12-26(3)20-30)43(41,42)31-18-8-5-9-19-31/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)/t32-/m0/s1
• InChIKey: HLBCIJMGRAXJJR-YTTGMZPUSA-N
• XLogP: 6.12
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100518296) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is HLBCIJMGRAXJJR-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H36BrN3O4S/c1-25(2)36-34(40)32(22-27-13-6-4-7-14-27)37(23-28-15-11-16-29(35)21-28)33(39)24-38(30-17-10-12-26(3)20-30)43(41,42)31-18-8-5-9-19-31/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)/t32-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 662.65 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100518296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).