(2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide

C33H40Br2N4O4 — CID 11534977

About (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide

(2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide (PubChem CID 11534977) has the molecular formula C33H40Br2N4O4 and a molecular weight of 716.52 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide
• PubChem CID: 11534977
• Molecular Formula: C33H40Br2N4O4
• Molecular Weight: 716.52 g/mol
• Exact Mass: 714.14
• IUPAC Name: (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide
• SMILES: NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C33H40Br2N4O4/c34-26-20-25(21-27(35)31(26)41)22-29(38-30(40)16-9-14-23-10-3-1-4-11-23)33(43)39-28(15-7-8-18-36)32(42)37-19-17-24-12-5-2-6-13-24/h1-6,10-13,20-21,28-29,41H,7-9,14-19,22,36H2,(H,37,42)(H,38,40)(H,39,43)/t28-,29+/m1/s1
• InChIKey: LBPLTZVLRLIUFZ-WDYNHAJCSA-N
• XLogP: 4.94
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide?

The IUPAC name of (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide (CID 11534977) is (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide.

What is the SMILES notation for (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide?

The canonical SMILES for (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide is NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)NCCc1ccccc1.

What is the InChIKey of (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide?

The InChIKey is LBPLTZVLRLIUFZ-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H40Br2N4O4/c34-26-20-25(21-27(35)31(26)41)22-29(38-30(40)16-9-14-23-10-3-1-4-11-23)33(43)39-28(15-7-8-18-36)32(42)37-19-17-24-12-5-2-6-13-24/h1-6,10-13,20-21,28-29,41H,7-9,14-19,22,36H2,(H,37,42)(H,38,40)(H,39,43)/t28-,29+/m1/s1.

What are the key properties of (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide?

(2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide has a molecular weight of 716.52 g/mol, XLogP of 4.94, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 11534977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).