3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide

C30H30FN3O5 — CID 138480958

About 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide

3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 138480958) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 138480958
• Molecular Formula: C30H30FN3O5
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.22
• IUPAC Name: 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CC(NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)Cc1ccccc1)C(=O)C(=O)N[C@H](C=O)Cc1ccccc1
• InChI: InChI=1S/C30H30FN3O5/c1-20(28(37)30(39)33-25(19-35)16-21-9-4-2-5-10-21)32-29(38)26(17-23-13-8-14-24(31)15-23)34-27(36)18-22-11-6-3-7-12-22/h2-15,19-20,25-26H,16-18H2,1H3,(H,32,38)(H,33,39)(H,34,36)/t20?,25-,26-/m0/s1
• InChIKey: FOMFBOACQVLLLJ-RBCOLISLSA-N
• XLogP: 2.10
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 138480958) is 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)Cc1ccccc1)C(=O)C(=O)N[C@H](C=O)Cc1ccccc1.

What is the InChIKey of 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is FOMFBOACQVLLLJ-RBCOLISLSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-20(28(37)30(39)33-25(19-35)16-21-9-4-2-5-10-21)32-29(38)26(17-23-13-8-14-24(31)15-23)34-27(36)18-22-11-6-3-7-12-22/h2-15,19-20,25-26H,16-18H2,1H3,(H,32,38)(H,33,39)(H,34,36)/t20?,25-,26-/m0/s1.

What are the key properties of 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?

3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 531.58 g/mol, XLogP of 2.10, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 138480958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).