4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid

C28H41N3O9 — CID 67568666

About 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid

4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67568666) has the molecular formula C28H41N3O9 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid
• PubChem CID: 67568666
• Molecular Formula: C28H41N3O9
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)COC1CCN(C(=O)[C@@H](OC2CCN(C(=O)O)CC2)C(=O)NCCc2ccc(O)cc2)CC1
• InChI: InChI=1S/C28H41N3O9/c1-28(2,3)40-23(33)18-38-21-9-14-30(15-10-21)26(35)24(39-22-11-16-31(17-12-22)27(36)37)25(34)29-13-8-19-4-6-20(32)7-5-19/h4-7,21-22,24,32H,8-18H2,1-3H3,(H,29,34)(H,36,37)/t24-/m0/s1
• InChIKey: PSASLIOEKKCQAI-DEOSSOPVSA-N
• XLogP: 1.93
• TPSA: 154.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid?

The IUPAC name of 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid (CID 67568666) is 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid?

The canonical SMILES for 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid is CC(C)(C)OC(=O)COC1CCN(C(=O)[C@@H](OC2CCN(C(=O)O)CC2)C(=O)NCCc2ccc(O)cc2)CC1.

What is the InChIKey of 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid?

The InChIKey is PSASLIOEKKCQAI-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H41N3O9/c1-28(2,3)40-23(33)18-38-21-9-14-30(15-10-21)26(35)24(39-22-11-16-31(17-12-22)27(36)37)25(34)29-13-8-19-4-6-20(32)7-5-19/h4-7,21-22,24,32H,8-18H2,1-3H3,(H,29,34)(H,36,37)/t24-/m0/s1.

What are the key properties of 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid?

4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 563.65 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67568666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).