tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

C58H64FN11O7S — CID 167308520

About tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 167308520) has the molecular formula C58H64FN11O7S and a molecular weight of 1078.28 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 167308520
• Molecular Formula: C58H64FN11O7S
• Molecular Weight: 1078.28 g/mol
• Exact Mass: 1077.47
• IUPAC Name: tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)NCc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)c(F)c4)c3)cn2)CC1
• InChI: InChI=1S/C58H64FN11O7S/c1-57(2,3)77-56(76)66-58(4)20-26-69(27-21-58)49-33-62-51(34-61-49)78-43-7-5-6-41(30-43)64-52(72)38-10-13-47(45(59)29-38)68-24-18-42(19-25-68)67-22-16-37(17-23-67)39-9-12-46(60-32-39)53(73)63-31-36-8-11-44-40(28-36)35-70(55(44)75)48-14-15-50(71)65-54(48)74/h5-13,16,28-30,32-34,42,48H,14-15,17-27,31,35H2,1-4H3,(H,63,73)(H,64,72)(H,66,76)(H,65,71,74)
• InChIKey: ZVULXZRNDXFFDP-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 211.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.28
LogP ≤ 5	7.75
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 tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 167308520) is tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(N6CC=C(c7ccc(C(=O)NCc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)nc7)CC6)CC5)c(F)c4)c3)cn2)CC1.

What is the InChIKey of tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is ZVULXZRNDXFFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64FN11O7S/c1-57(2,3)77-56(76)66-58(4)20-26-69(27-21-58)49-33-62-51(34-61-49)78-43-7-5-6-41(30-43)64-52(72)38-10-13-47(45(59)29-38)68-24-18-42(19-25-68)67-22-16-37(17-23-67)39-9-12-46(60-32-39)53(73)63-31-36-8-11-44-40(28-36)35-70(55(44)75)48-14-15-50(71)65-54(48)74/h5-13,16,28-30,32-34,42,48H,14-15,17-27,31,35H2,1-4H3,(H,63,73)(H,64,72)(H,66,76)(H,65,71,74).

What are the key properties of tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 1078.28 g/mol, XLogP of 7.75, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[3-[[4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 167308520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).