N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide

C27H30N4O6 — CID 166059917

About N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide (PubChem CID 166059917) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide
• PubChem CID: 166059917
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(OCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C27H30N4O6/c1-16(29-17(2)32)18-8-10-19(11-9-18)37-15-4-3-14-28-21-7-5-6-20-24(21)27(36)31(26(20)35)22-12-13-23(33)30-25(22)34/h5-11,16,22,28H,3-4,12-15H2,1-2H3,(H,29,32)(H,30,33,34)/t16-,22-/m0/s1
• InChIKey: PSFOBNPZVNQIRA-AOMKIAJQSA-N
• XLogP: 2.56
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide (CID 166059917) is N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide?

The InChIKey is PSFOBNPZVNQIRA-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-16(29-17(2)32)18-8-10-19(11-9-18)37-15-4-3-14-28-21-7-5-6-20-24(21)27(36)31(26(20)35)22-12-13-23(33)30-25(22)34/h5-11,16,22,28H,3-4,12-15H2,1-2H3,(H,29,32)(H,30,33,34)/t16-,22-/m0/s1.

What are the key properties of N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide?

N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide has a molecular weight of 506.56 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 166059917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).