(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C33H33BrIN3O4S — CID 100526006

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100526006) has the molecular formula C33H33BrIN3O4S and a molecular weight of 774.52 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100526006
• Molecular Formula: C33H33BrIN3O4S
• Molecular Weight: 774.52 g/mol
• Exact Mass: 773.04
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H33BrIN3O4S/c1-24(2)36-33(40)31(21-25-9-5-3-6-10-25)37(22-26-13-15-27(34)16-14-26)32(39)23-38(29-19-17-28(35)18-20-29)43(41,42)30-11-7-4-8-12-30/h3-20,24,31H,21-23H2,1-2H3,(H,36,40)/t31-/m0/s1
• InChIKey: IRVYQHBHNQQLFD-HKBQPEDESA-N
• XLogP: 6.41
• 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	774.52
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100526006) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is IRVYQHBHNQQLFD-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33BrIN3O4S/c1-24(2)36-33(40)31(21-25-9-5-3-6-10-25)37(22-26-13-15-27(34)16-14-26)32(39)23-38(29-19-17-28(35)18-20-29)43(41,42)30-11-7-4-8-12-30/h3-20,24,31H,21-23H2,1-2H3,(H,36,40)/t31-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 774.52 g/mol, XLogP of 6.41, 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)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100526006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).