(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C29H38IN3O5 — CID 67478486

About (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 67478486) has the molecular formula C29H38IN3O5 and a molecular weight of 635.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 67478486
• Molecular Formula: C29H38IN3O5
• Molecular Weight: 635.54 g/mol
• Exact Mass: 635.19
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCCI)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H38IN3O5/c1-20(2)18-24(28(36)33-25(29(37)38)19-22-12-7-4-8-13-22)32-27(35)23(31-26(34)14-9-17-30)16-15-21-10-5-3-6-11-21/h3-8,10-13,20,23-25H,9,14-19H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)/t23-,24-,25-/m0/s1
• InChIKey: RSTXURBUFFJCTG-SDHOMARFSA-N
• XLogP: 3.66
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 67478486) is (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCCI)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RSTXURBUFFJCTG-SDHOMARFSA-N. The full InChI is InChI=1S/C29H38IN3O5/c1-20(2)18-24(28(36)33-25(29(37)38)19-22-12-7-4-8-13-22)32-27(35)23(31-26(34)14-9-17-30)16-15-21-10-5-3-6-11-21/h3-8,10-13,20,23-25H,9,14-19H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)/t23-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 635.54 g/mol, XLogP of 3.66, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67478486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).