(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide

C21H25IN4O3 — CID 71418593

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide (PubChem CID 71418593) has the molecular formula C21H25IN4O3 and a molecular weight of 508.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide
• PubChem CID: 71418593
• Molecular Formula: C21H25IN4O3
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.10
• IUPAC Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide
• SMILES: C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(I)c1
• InChI: InChI=1S/C21H25IN4O3/c1-14(25-19(27)12-23)20(28)26-18(11-15-6-3-2-4-7-15)21(29)24-13-16-8-5-9-17(22)10-16/h2-10,14,18H,11-13,23H2,1H3,(H,24,29)(H,25,27)(H,26,28)/t14-,18-/m0/s1
• InChIKey: ZIMWUKZHRPWVQT-KSSFIOAISA-N
• XLogP: 1.10
• TPSA: 113.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	1.10
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 (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide (CID 71418593) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide is C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(I)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide?

The InChIKey is ZIMWUKZHRPWVQT-KSSFIOAISA-N. The full InChI is InChI=1S/C21H25IN4O3/c1-14(25-19(27)12-23)20(28)26-18(11-15-6-3-2-4-7-15)21(29)24-13-16-8-5-9-17(22)10-16/h2-10,14,18H,11-13,23H2,1H3,(H,24,29)(H,25,27)(H,26,28)/t14-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide?

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide has a molecular weight of 508.36 g/mol, XLogP of 1.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-[(3-iodophenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 71418593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).