[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid

C33H40ClN4O7PS2 — CID 69099502

About [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid

[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid (PubChem CID 69099502) has the molecular formula C33H40ClN4O7PS2 and a molecular weight of 735.27 g/mol. Its IUPAC name is [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid.

Molecular Properties

• Compound Name: [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid
• PubChem CID: 69099502
• Molecular Formula: C33H40ClN4O7PS2
• Molecular Weight: 735.27 g/mol
• Exact Mass: 734.18
• IUPAC Name: [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid
• SMILES: NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCCN1C(=O)C(CSCP(=O)(O)O)NC(=O)CCSCc1ccc(Cl)cc1
• InChI: InChI=1S/C33H40ClN4O7PS2/c34-26-12-9-22(10-13-26)19-47-16-14-30(39)36-28(20-48-21-46(43,44)45)33(42)38-15-4-3-7-29(38)32(41)37-27(31(35)40)18-23-8-11-24-5-1-2-6-25(24)17-23/h1-2,5-6,8-13,17,27-29H,3-4,7,14-16,18-21H2,(H2,35,40)(H,36,39)(H,37,41)(H2,43,44,45)
• InChIKey: WQBWRJVJCKPETJ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 179.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.27
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid?

The IUPAC name of [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid (CID 69099502) is [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid.

What is the SMILES notation for [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid?

The canonical SMILES for [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid is NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCCN1C(=O)C(CSCP(=O)(O)O)NC(=O)CCSCc1ccc(Cl)cc1.

What is the InChIKey of [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid?

The InChIKey is WQBWRJVJCKPETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN4O7PS2/c34-26-12-9-22(10-13-26)19-47-16-14-30(39)36-28(20-48-21-46(43,44)45)33(42)38-15-4-3-7-29(38)32(41)37-27(31(35)40)18-23-8-11-24-5-1-2-6-25(24)17-23/h1-2,5-6,8-13,17,27-29H,3-4,7,14-16,18-21H2,(H2,35,40)(H,36,39)(H,37,41)(H2,43,44,45).

What are the key properties of [3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid?

[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid has a molecular weight of 735.27 g/mol, XLogP of 4.06, 16 rotatable bonds, 5 hydrogen bond donors, and 7 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]-2-[3-[(4-chlorophenyl)methylsulfanyl]propanoylamino]-3-oxopropyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 69099502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).