[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid

C32H39N4O8PS — CID 11388290

About [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid

[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid (PubChem CID 11388290) has the molecular formula C32H39N4O8PS and a molecular weight of 670.73 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
• PubChem CID: 11388290
• Molecular Formula: C32H39N4O8PS
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.22
• IUPAC Name: [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
• SMILES: COc1ccc(CC(=O)N[C@@H](CSCP(=O)(O)O)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)cc1
• InChI: InChI=1S/C32H39N4O8PS/c1-44-25-13-10-21(11-14-25)18-29(37)34-27(19-46-20-45(41,42)43)32(40)36-15-5-4-8-28(36)31(39)35-26(30(33)38)17-22-9-12-23-6-2-3-7-24(23)16-22/h2-3,6-7,9-14,16,26-28H,4-5,8,15,17-20H2,1H3,(H2,33,38)(H,34,37)(H,35,39)(H2,41,42,43)/t26-,27-,28-/m0/s1
• InChIKey: JIFYJSOZGJOWMZ-KCHLEUMXSA-N
• XLogP: 2.34
• TPSA: 188.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid?

The IUPAC name of [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid (CID 11388290) is [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid.

What is the SMILES notation for [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid?

The canonical SMILES for [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid is COc1ccc(CC(=O)N[C@@H](CSCP(=O)(O)O)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)cc1.

What is the InChIKey of [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid?

The InChIKey is JIFYJSOZGJOWMZ-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H39N4O8PS/c1-44-25-13-10-21(11-14-25)18-29(37)34-27(19-46-20-45(41,42)43)32(40)36-15-5-4-8-28(36)31(39)35-26(30(33)38)17-22-9-12-23-6-2-3-7-24(23)16-22/h2-3,6-7,9-14,16,26-28H,4-5,8,15,17-20H2,1H3,(H2,33,38)(H,34,37)(H,35,39)(H2,41,42,43)/t26-,27-,28-/m0/s1.

What are the key properties of [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid?

[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid has a molecular weight of 670.73 g/mol, XLogP of 2.34, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 11388290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).