tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

C55H74N10O7S — CID 167308662

About tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 167308662) has the molecular formula C55H74N10O7S and a molecular weight of 1019.33 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 167308662
• Molecular Formula: C55H74N10O7S
• Molecular Weight: 1019.33 g/mol
• Exact Mass: 1018.55
• IUPAC Name: tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCN4CC5(CCN(C6CCC(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)C4)c3)cn2)CC1
• InChI: InChI=1S/C55H74N10O7S/c1-53(2,3)72-52(71)61-54(4)21-25-63(26-22-54)45-31-57-48(32-56-45)73-42-11-9-10-40(29-42)59-46(66)12-7-5-6-8-24-62-34-55(35-62)23-27-64(36-55)41-16-14-38(15-17-41)49(68)58-30-37-13-18-43-39(28-37)33-65(51(43)70)44-19-20-47(67)60-50(44)69/h9-11,13,18,28-29,31-32,38,41,44H,5-8,12,14-17,19-27,30,33-36H2,1-4H3,(H,58,68)(H,59,66)(H,61,71)(H,60,67,69)
• InChIKey: FUFNFGZLQLXITL-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 198.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.33
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 167308662) is tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCN4CC5(CCN(C6CCC(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)C4)c3)cn2)CC1.

What is the InChIKey of tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is FUFNFGZLQLXITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N10O7S/c1-53(2,3)72-52(71)61-54(4)21-25-63(26-22-54)45-31-57-48(32-56-45)73-42-11-9-10-40(29-42)59-46(66)12-7-5-6-8-24-62-34-55(35-62)23-27-64(36-55)41-16-14-38(15-17-41)49(68)58-30-37-13-18-43-39(28-37)33-65(51(43)70)44-19-20-47(67)60-50(44)69/h9-11,13,18,28-29,31-32,38,41,44H,5-8,12,14-17,19-27,30,33-36H2,1-4H3,(H,58,68)(H,59,66)(H,61,71)(H,60,67,69).

What are the key properties of tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 1019.33 g/mol, XLogP of 7.04, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[3-[7-[7-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]cyclohexyl]-2,7-diazaspiro[3.4]octan-2-yl]heptanoylamino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 167308662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).