tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C36H52F2N6O6 — CID 174070893

IUPACtert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESC[C@H](Oc1nc(C(N)=C2CCC[C@@]3(CCCCC34OCCO4)C2=O)nc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C36H52F2N6O6/c1-22(25-19-23(37)20-42(25)5)49-31-26(38)30(43-15-16-44(34(21-43)13-14-34)32(46)50-33(2,3)4)40-29(41-31)27(39)24-9-8-11-35(28(24)45)10-6-7-12-36(35)47-17-18-48-36/h22-23,25H,6-21,39H2,1-5H3/t22-,23+,25-,35-/m0/s1
InChIKeyNVWPZZLWXBFRTN-GZTSTKSNSA-N
MW702.84 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 174070893) has the molecular formula C36H52F2N6O6 and a molecular weight of 702.84 g/mol. Its IUPAC name is tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID174070893
Molecular FormulaC36H52F2N6O6
Molecular Weight702.84 g/mol
Exact Mass702.39
IUPAC Nametert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESC[C@H](Oc1nc(C(N)=C2CCC[C@@]3(CCCCC34OCCO4)C2=O)nc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C36H52F2N6O6/c1-22(25-19-23(37)20-42(25)5)49-31-26(38)30(43-15-16-44(34(21-43)13-14-34)32(46)50-33(2,3)4)40-29(41-31)27(39)24-9-8-11-35(28(24)45)10-6-7-12-36(35)47-17-18-48-36/h22-23,25H,6-21,39H2,1-5H3/t22-,23+,25-,35-/m0/s1
InChIKeyNVWPZZLWXBFRTN-GZTSTKSNSA-N
XLogP4.74
TPSA132.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate with MolForge

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375649
(7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850490
(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168911042
(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850900
tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 174071086
(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolidin-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174071089
(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850364
tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 162494797
tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 168909567
tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168910759
tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 168910953
tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate
CID 168910470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 174070893) is tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is C[C@H](Oc1nc(C(N)=C2CCC[C@@]3(CCCCC34OCCO4)C2=O)nc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is NVWPZZLWXBFRTN-GZTSTKSNSA-N. The full InChI is InChI=1S/C36H52F2N6O6/c1-22(25-19-23(37)20-42(25)5)49-31-26(38)30(43-15-16-44(34(21-43)13-14-34)32(46)50-33(2,3)4)40-29(41-31)27(39)24-9-8-11-35(28(24)45)10-6-7-12-36(35)47-17-18-48-36/h22-23,25H,6-21,39H2,1-5H3/t22-,23+,25-,35-/m0/s1.
What are the key properties of tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 702.84 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[amino-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-ylidene]methyl]-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 174070893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).