[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid

C32H39N4O7PS — CID 69099657

About [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid

[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid (PubChem CID 69099657) has the molecular formula C32H39N4O7PS and a molecular weight of 654.73 g/mol. Its IUPAC name is [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid.

Molecular Properties

• Compound Name: [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid
• PubChem CID: 69099657
• Molecular Formula: C32H39N4O7PS
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.23
• IUPAC Name: [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid
• SMILES: NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCCN1C(=O)C(CSCP(=O)(O)O)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C32H39N4O7PS/c33-30(38)26(19-23-13-15-24-10-4-5-11-25(24)18-23)35-31(39)28-12-6-7-17-36(28)32(40)27(20-45-21-44(41,42)43)34-29(37)16-14-22-8-2-1-3-9-22/h1-5,8-11,13,15,18,26-28H,6-7,12,14,16-17,19-21H2,(H2,33,38)(H,34,37)(H,35,39)(H2,41,42,43)
• InChIKey: RMAIURIYHQJXLO-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 179.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid?

The IUPAC name of [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid (CID 69099657) is [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid.

What is the SMILES notation for [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid?

The canonical SMILES for [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid is NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCCN1C(=O)C(CSCP(=O)(O)O)NC(=O)CCc1ccccc1.

What is the InChIKey of [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid?

The InChIKey is RMAIURIYHQJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N4O7PS/c33-30(38)26(19-23-13-15-24-10-4-5-11-25(24)18-23)35-31(39)28-12-6-7-17-36(28)32(40)27(20-45-21-44(41,42)43)34-29(37)16-14-22-8-2-1-3-9-22/h1-5,8-11,13,15,18,26-28H,6-7,12,14,16-17,19-21H2,(H2,33,38)(H,34,37)(H,35,39)(H2,41,42,43).

What are the key properties of [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid?

[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid has a molecular weight of 654.73 g/mol, XLogP of 2.72, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 69099657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).