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

C28H31BrIN3O4S — CID 100520175

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

(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100520175) has the molecular formula C28H31BrIN3O4S and a molecular weight of 712.45 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100520175
• Molecular Formula: C28H31BrIN3O4S
• Molecular Weight: 712.45 g/mol
• Exact Mass: 711.03
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
• InChI: InChI=1S/C28H31BrIN3O4S/c1-20(2)31-28(35)26(17-21-8-5-4-6-9-21)32(18-22-10-7-11-23(29)16-22)27(34)19-33(38(3,36)37)25-14-12-24(30)13-15-25/h4-16,20,26H,17-19H2,1-3H3,(H,31,35)/t26-/m0/s1
• InChIKey: AYDRLTOXRQHVQM-SANMLTNESA-N
• XLogP: 4.98
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.45
LogP ≤ 5	4.98
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-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100520175) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.

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

The InChIKey is AYDRLTOXRQHVQM-SANMLTNESA-N. The full InChI is InChI=1S/C28H31BrIN3O4S/c1-20(2)31-28(35)26(17-21-8-5-4-6-9-21)32(18-22-10-7-11-23(29)16-22)27(34)19-33(38(3,36)37)25-14-12-24(30)13-15-25/h4-16,20,26H,17-19H2,1-3H3,(H,31,35)/t26-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 712.45 g/mol, XLogP of 4.98, 11 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-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100520175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).