(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide

C24H27N5O5 — CID 59697828

About (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide

(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide (PubChem CID 59697828) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
• PubChem CID: 59697828
• Molecular Formula: C24H27N5O5
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.20
• IUPAC Name: (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NO
• InChI: InChI=1S/C24H27N5O5/c1-15(30)22(24(33)29-34)28-23(32)20(12-19-13-25-14-26-19)27-21(31)11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-15,20,22,30,34H,11-12H2,1H3,(H,25,26)(H,27,31)(H,28,32)(H,29,33)/t15-,20+,22+/m1/s1
• InChIKey: RWGONMYRYXRRKM-PDXHDDNESA-N
• XLogP: 0.72
• TPSA: 156.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide?

The IUPAC name of (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide (CID 59697828) is (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide.

What is the SMILES notation for (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide?

The canonical SMILES for (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide is C[C@@H](O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NO.

What is the InChIKey of (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide?

The InChIKey is RWGONMYRYXRRKM-PDXHDDNESA-N. The full InChI is InChI=1S/C24H27N5O5/c1-15(30)22(24(33)29-34)28-23(32)20(12-19-13-25-14-26-19)27-21(31)11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-15,20,22,30,34H,11-12H2,1H3,(H,25,26)(H,27,31)(H,28,32)(H,29,33)/t15-,20+,22+/m1/s1.

What are the key properties of (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide?

(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide has a molecular weight of 465.51 g/mol, XLogP of 0.72, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide is sourced from PubChem (CID 59697828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).