(2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

C30H38N4O5 — CID 162769898

About (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

(2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (PubChem CID 162769898) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
• PubChem CID: 162769898
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
• SMILES: CC(=O)N[C@@H](CCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C30H38N4O5/c1-16(35)31-24(28(37)33-27-20-11-17-10-18(13-20)14-21(27)12-17)7-3-5-19-4-2-6-22-23(19)15-34(30(22)39)25-8-9-26(36)32-29(25)38/h2,4,6,17-18,20-21,24-25,27H,3,5,7-15H2,1H3,(H,31,35)(H,33,37)(H,32,36,38)/t17?,18?,20?,21?,24-,25?,27?/m0/s1
• InChIKey: DVCMJXTZMUUADD-ZACSJRIESA-N
• XLogP: 2.22
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The IUPAC name of (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (CID 162769898) is (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The canonical SMILES for (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is CC(=O)N[C@@H](CCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NC1C2CC3CC(C2)CC1C3.

What is the InChIKey of (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The InChIKey is DVCMJXTZMUUADD-ZACSJRIESA-N. The full InChI is InChI=1S/C30H38N4O5/c1-16(35)31-24(28(37)33-27-20-11-17-10-18(13-20)14-21(27)12-17)7-3-5-19-4-2-6-22-23(19)15-34(30(22)39)25-8-9-26(36)32-29(25)38/h2,4,6,17-18,20-21,24-25,27H,3,5,7-15H2,1H3,(H,31,35)(H,33,37)(H,32,36,38)/t17?,18?,20?,21?,24-,25?,27?/m0/s1.

What are the key properties of (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

(2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide has a molecular weight of 534.66 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is sourced from PubChem (CID 162769898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).