tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C61H69F2N11O8S — CID 167308527

IUPACtert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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(N7CC=C(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9O)C%10=O)nc8F)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C61H69F2N11O8S/c1-36-53(70-59(80)82-60(2,3)4)61(35-81-36)20-26-73(27-21-61)50-32-65-52(33-64-50)83-43-7-5-6-41(30-43)67-55(76)39-9-13-48(46(62)29-39)72-24-18-42(19-25-72)71-22-16-38(17-23-71)44-11-12-47(68-54(44)63)56(77)66-31-37-8-10-45-40(28-37)34-74(58(45)79)49-14-15-51(75)69-57(49)78/h5-13,16,28-30,32-33,36,42,49,53,57,78H,14-15,17-27,31,34-35H2,1-4H3,(H,66,77)(H,67,76)(H,69,75)(H,70,80)/t36-,49?,53+,57?/m0/s1
InChIKeySQDRDMXFCITKJQ-ZKUQVDFRSA-N
MW1154.35 g/mol
LogP7.69
Rot. Bonds13

About tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 167308527) 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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID167308527
Molecular FormulaC61H69F2N11O8S
Molecular Weight1154.35 g/mol
Exact Mass1153.50
IUPAC Nametert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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(N7CC=C(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9O)C%10=O)nc8F)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C61H69F2N11O8S/c1-36-53(70-59(80)82-60(2,3)4)61(35-81-36)20-26-73(27-21-61)50-32-65-52(33-64-50)83-43-7-5-6-41(30-43)67-55(76)39-9-13-48(46(62)29-39)72-24-18-42(19-25-72)71-22-16-38(17-23-71)44-11-12-47(68-54(44)63)56(77)66-31-37-8-10-45-40(28-37)34-74(58(45)79)49-14-15-51(75)69-57(49)78/h5-13,16,28-30,32-33,36,42,49,53,57,78H,14-15,17-27,31,34-35H2,1-4H3,(H,66,77)(H,67,76)(H,69,75)(H,70,80)/t36-,49?,53+,57?/m0/s1
InChIKeySQDRDMXFCITKJQ-ZKUQVDFRSA-N
XLogP7.69
TPSA223.79 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.35
LogP ≤ 57.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 167308527) is tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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(N7CC=C(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9O)C%10=O)nc8F)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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is SQDRDMXFCITKJQ-ZKUQVDFRSA-N. The full InChI is InChI=1S/C61H69F2N11O8S/c1-36-53(70-59(80)82-60(2,3)4)61(35-81-36)20-26-73(27-21-61)50-32-65-52(33-64-50)83-43-7-5-6-41(30-43)67-55(76)39-9-13-48(46(62)29-39)72-24-18-42(19-25-72)71-22-16-38(17-23-71)44-11-12-47(68-54(44)63)56(77)66-31-37-8-10-45-40(28-37)34-74(58(45)79)49-14-15-51(75)69-57(49)78/h5-13,16,28-30,32-33,36,42,49,53,57,78H,14-15,17-27,31,34-35H2,1-4H3,(H,66,77)(H,67,76)(H,69,75)(H,70,80)/t36-,49?,53+,57?/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]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 7.69, 13 rotatable bonds, 5 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-[[3-fluoro-4-[4-[4-[2-fluoro-6-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 167308527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).