(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide

C26H33I2N5O6 — CID 91873493

About (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide (PubChem CID 91873493) has the molecular formula C26H33I2N5O6 and a molecular weight of 765.39 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
• PubChem CID: 91873493
• Molecular Formula: C26H33I2N5O6
• Molecular Weight: 765.39 g/mol
• Exact Mass: 765.05
• IUPAC Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide
• SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
• InChI: InChI=1S/C26H33I2N5O6/c1-15(32-25(38)20(29)12-17-10-18(27)23(36)19(28)11-17)24(37)31-14-22(35)33(2)21(26(39)30-8-9-34)13-16-6-4-3-5-7-16/h3-7,10-11,15,20-21,34,36H,8-9,12-14,29H2,1-2H3,(H,30,39)(H,31,37)(H,32,38)/t15-,20+,21+/m1/s1
• InChIKey: HVAFERGAOGMJBF-NQERJWCQSA-N
• XLogP: 0.27
• TPSA: 174.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.39
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide (CID 91873493) is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide is C[C@@H](NC(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO.

What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide?

The InChIKey is HVAFERGAOGMJBF-NQERJWCQSA-N. The full InChI is InChI=1S/C26H33I2N5O6/c1-15(32-25(38)20(29)12-17-10-18(27)23(36)19(28)11-17)24(37)31-14-22(35)33(2)21(26(39)30-8-9-34)13-16-6-4-3-5-7-16/h3-7,10-11,15,20-21,34,36H,8-9,12-14,29H2,1-2H3,(H,30,39)(H,31,37)(H,32,38)/t15-,20+,21+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide?

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide has a molecular weight of 765.39 g/mol, XLogP of 0.27, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-N-(2-hydroxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 91873493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).