(2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid

C45H51N11O7 — CID 170948920

About (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid

(2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid (PubChem CID 170948920) has the molecular formula C45H51N11O7 and a molecular weight of 857.97 g/mol. Its IUPAC name is (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid
• PubChem CID: 170948920
• Molecular Formula: C45H51N11O7
• Molecular Weight: 857.97 g/mol
• Exact Mass: 857.40
• IUPAC Name: (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid
• SMILES: O=C1CC[C@H](N2C(=O)c3cccc([C@@H](C(=O)O)N4[C@H](CN5CCC(CNc6ncnc7c6ncn7C6CC(NC(=O)Cc7ccccc7)C6)CC5)C5CCN4CC5)c3C2=O)C(=O)N1
• InChI: InChI=1S/C45H51N11O7/c57-35-10-9-33(42(59)51-35)55-43(60)32-8-4-7-31(37(32)44(55)61)39(45(62)63)56-34(28-13-17-53(56)18-14-28)23-52-15-11-27(12-16-52)22-46-40-38-41(48-24-47-40)54(25-49-38)30-20-29(21-30)50-36(58)19-26-5-2-1-3-6-26/h1-8,24-25,27-30,33-34,39H,9-23H2,(H,50,58)(H,62,63)(H,46,47,48)(H,51,57,59)/t29?,30?,33-,34+,39-/m0/s1
• InChIKey: CINBXVKUCKAQJU-NOXVEIHXSA-N
• XLogP: 2.55
• TPSA: 215.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.97
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid?

The IUPAC name of (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid (CID 170948920) is (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid.

What is the SMILES notation for (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid?

The canonical SMILES for (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid is O=C1CC[C@H](N2C(=O)c3cccc([C@@H](C(=O)O)N4[C@H](CN5CCC(CNc6ncnc7c6ncn7C6CC(NC(=O)Cc7ccccc7)C6)CC5)C5CCN4CC5)c3C2=O)C(=O)N1.

What is the InChIKey of (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid?

The InChIKey is CINBXVKUCKAQJU-NOXVEIHXSA-N. The full InChI is InChI=1S/C45H51N11O7/c57-35-10-9-33(42(59)51-35)55-43(60)32-8-4-7-31(37(32)44(55)61)39(45(62)63)56-34(28-13-17-53(56)18-14-28)23-52-15-11-27(12-16-52)22-46-40-38-41(48-24-47-40)54(25-49-38)30-20-29(21-30)50-36(58)19-26-5-2-1-3-6-26/h1-8,24-25,27-30,33-34,39H,9-23H2,(H,50,58)(H,62,63)(H,46,47,48)(H,51,57,59)/t29?,30?,33-,34+,39-/m0/s1.

What are the key properties of (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid?

(2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid has a molecular weight of 857.97 g/mol, XLogP of 2.55, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-[(3S)-3-[[4-[[[9-[3-[(2-phenylacetyl)amino]cyclobutyl]purin-6-yl]amino]methyl]piperidin-1-yl]methyl]-1,2-diazabicyclo[2.2.2]octan-2-yl]acetic acid is sourced from PubChem (CID 170948920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).