(2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide

C25H33IN4O3 — CID 71418566

About (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide

(2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 71418566) has the molecular formula C25H33IN4O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
• PubChem CID: 71418566
• Molecular Formula: C25H33IN4O3
• Molecular Weight: 564.47 g/mol
• Exact Mass: 564.16
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(I)cc1
• InChI: InChI=1S/C25H33IN4O3/c1-16(2)13-21(27)24(32)29-17(3)23(31)30-22(14-18-7-5-4-6-8-18)25(33)28-15-19-9-11-20(26)12-10-19/h4-12,16-17,21-22H,13-15,27H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/t17-,21+,22-/m0/s1
• InChIKey: ZTJFBXHLQFQBOH-WTOYTKOKSA-N
• XLogP: 2.51
• TPSA: 113.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
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 (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide (CID 71418566) is (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide is CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(I)cc1.

What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The InChIKey is ZTJFBXHLQFQBOH-WTOYTKOKSA-N. The full InChI is InChI=1S/C25H33IN4O3/c1-16(2)13-21(27)24(32)29-17(3)23(31)30-22(14-18-7-5-4-6-8-18)25(33)28-15-19-9-11-20(26)12-10-19/h4-12,16-17,21-22H,13-15,27H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/t17-,21+,22-/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

(2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 564.47 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-[[(2S)-1-[(4-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 71418566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).