tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C61H69F2N11O8S — CID 167308898

IUPACtert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)c(F)c8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C61H69F2N11O8S/c1-37-54(69-59(80)82-60(2,3)4)61(36-81-37)18-22-73(23-19-61)51-33-65-53(34-64-51)83-44-7-5-6-41(30-44)67-55(76)39-9-13-49(48(63)29-39)72-20-16-42(17-21-72)70-24-26-71(27-25-70)43-10-12-46(47(62)31-43)56(77)66-32-38-8-11-45-40(28-38)35-74(58(45)79)50-14-15-52(75)68-57(50)78/h5-13,28-31,33-34,37,42,50,54H,14-27,32,35-36H2,1-4H3,(H,66,77)(H,67,76)(H,69,80)(H,68,75,78)/t37-,50?,54+/m0/s1
InChIKeyRATTXLJGPQRHFN-OIEBPOTESA-N
MW1154.35 g/mol
LogP7.54
Rot. Bonds13

About tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 167308898) has the molecular formula C61H69F2N11O8S and a molecular weight of 1154.35 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID167308898
Molecular FormulaC61H69F2N11O8S
Molecular Weight1154.35 g/mol
Exact Mass1153.50
IUPAC Nametert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)c(F)c8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C61H69F2N11O8S/c1-37-54(69-59(80)82-60(2,3)4)61(36-81-37)18-22-73(23-19-61)51-33-65-53(34-64-51)83-44-7-5-6-41(30-44)67-55(76)39-9-13-49(48(63)29-39)72-20-16-42(17-21-72)70-24-26-71(27-25-70)43-10-12-46(47(62)31-43)56(77)66-32-38-8-11-45-40(28-38)35-74(58(45)79)50-14-15-52(75)68-57(50)78/h5-13,28-31,33-34,37,42,50,54H,14-27,32,35-36H2,1-4H3,(H,66,77)(H,67,76)(H,69,80)(H,68,75,78)/t37-,50?,54+/m0/s1
InChIKeyRATTXLJGPQRHFN-OIEBPOTESA-N
XLogP7.54
TPSA210.98 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.35
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 167308898) is tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)c(F)c8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is RATTXLJGPQRHFN-OIEBPOTESA-N. The full InChI is InChI=1S/C61H69F2N11O8S/c1-37-54(69-59(80)82-60(2,3)4)61(36-81-37)18-22-73(23-19-61)51-33-65-53(34-64-51)83-44-7-5-6-41(30-44)67-55(76)39-9-13-49(48(63)29-39)72-20-16-42(17-21-72)70-24-26-71(27-25-70)43-10-12-46(47(62)31-43)56(77)66-32-38-8-11-45-40(28-38)35-74(58(45)79)50-14-15-52(75)68-57(50)78/h5-13,28-31,33-34,37,42,50,54H,14-27,32,35-36H2,1-4H3,(H,66,77)(H,67,76)(H,69,80)(H,68,75,78)/t37-,50?,54+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 1154.35 g/mol, XLogP of 7.54, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 167308898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).