[2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid

C23H30N3O6PS — CID 69099546

About [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid

[2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid (PubChem CID 69099546) has the molecular formula C23H30N3O6PS and a molecular weight of 507.55 g/mol. Its IUPAC name is [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid.

Molecular Properties

• Compound Name: [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
• PubChem CID: 69099546
• Molecular Formula: C23H30N3O6PS
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.16
• IUPAC Name: [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
• SMILES: CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCCN1C(=O)CSCP(=O)(O)O
• InChI: InChI=1S/C23H30N3O6PS/c1-24-22(28)19(13-16-9-10-17-6-2-3-7-18(17)12-16)25-23(29)20-8-4-5-11-26(20)21(27)14-34-15-33(30,31)32/h2-3,6-7,9-10,12,19-20H,4-5,8,11,13-15H2,1H3,(H,24,28)(H,25,29)(H2,30,31,32)
• InChIKey: YHUWZNFAWNMUQH-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid?

The IUPAC name of [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid (CID 69099546) is [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid.

What is the SMILES notation for [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid?

The canonical SMILES for [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid is CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCCN1C(=O)CSCP(=O)(O)O.

What is the InChIKey of [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid?

The InChIKey is YHUWZNFAWNMUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N3O6PS/c1-24-22(28)19(13-16-9-10-17-6-2-3-7-18(17)12-16)25-23(29)20-8-4-5-11-26(20)21(27)14-34-15-33(30,31)32/h2-3,6-7,9-10,12,19-20H,4-5,8,11,13-15H2,1H3,(H,24,28)(H,25,29)(H2,30,31,32).

What are the key properties of [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid?

[2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid has a molecular weight of 507.55 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 69099546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).