(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid

C30H30IN5O5 — CID 175979176

About (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 175979176) has the molecular formula C30H30IN5O5 and a molecular weight of 667.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
• PubChem CID: 175979176
• Molecular Formula: C30H30IN5O5
• Molecular Weight: 667.50 g/mol
• Exact Mass: 667.13
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
• SMILES: CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
• InChI: InChI=1S/C30H30IN5O5/c1-18(37)34-25(13-19-7-10-23(31)11-8-19)28(38)35-26(15-24-16-32-17-33-24)29(39)36-27(30(40)41)14-20-6-9-21-4-2-3-5-22(21)12-20/h2-12,16-17,25-27H,13-15H2,1H3,(H,32,33)(H,34,37)(H,35,38)(H,36,39)(H,40,41)/t25-,26+,27+/m1/s1
• InChIKey: VNDNVHXKAAVCPH-PVHODMMVSA-N
• XLogP: 2.75
• TPSA: 153.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.50
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 175979176) is (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid is CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?

The InChIKey is VNDNVHXKAAVCPH-PVHODMMVSA-N. The full InChI is InChI=1S/C30H30IN5O5/c1-18(37)34-25(13-19-7-10-23(31)11-8-19)28(38)35-26(15-24-16-32-17-33-24)29(39)36-27(30(40)41)14-20-6-9-21-4-2-3-5-22(21)12-20/h2-12,16-17,25-27H,13-15H2,1H3,(H,32,33)(H,34,37)(H,35,38)(H,36,39)(H,40,41)/t25-,26+,27+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 667.50 g/mol, XLogP of 2.75, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 175979176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).