(5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C37H52F3N7O6S — CID 170755658

IUPAC(5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCCC[C@@H](CC)C(=O)N1CC2(C1)CN(c1ncnc3ncsc13)C[C@H]2C(=O)N[C@H](C(=O)N1CCC(OC(F)(F)F)CC1)[C@@H](C)OCC12CCC(CC1)OC2
InChIInChI=1S/C37H52F3N7O6S/c1-4-6-24(5-2)33(49)47-17-36(18-47)16-46(31-29-30(41-21-42-31)43-22-54-29)15-27(36)32(48)44-28(23(3)51-19-35-11-7-25(8-12-35)52-20-35)34(50)45-13-9-26(10-14-45)53-37(38,39)40/h21-28H,4-20H2,1-3H3,(H,44,48)/t23-,24-,25?,27+,28+,35?/m1/s1
InChIKeyHABQMBWEGBBFEP-CMGOWCJESA-N
MW779.93 g/mol
LogP4.55
Rot. Bonds13

About (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 170755658) has the molecular formula C37H52F3N7O6S and a molecular weight of 779.93 g/mol. Its IUPAC name is (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID170755658
Molecular FormulaC37H52F3N7O6S
Molecular Weight779.93 g/mol
Exact Mass779.37
IUPAC Name(5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCCC[C@@H](CC)C(=O)N1CC2(C1)CN(c1ncnc3ncsc13)C[C@H]2C(=O)N[C@H](C(=O)N1CCC(OC(F)(F)F)CC1)[C@@H](C)OCC12CCC(CC1)OC2
InChIInChI=1S/C37H52F3N7O6S/c1-4-6-24(5-2)33(49)47-17-36(18-47)16-46(31-29-30(41-21-42-31)43-22-54-29)15-27(36)32(48)44-28(23(3)51-19-35-11-7-25(8-12-35)52-20-35)34(50)45-13-9-26(10-14-45)53-37(38,39)40/h21-28H,4-20H2,1-3H3,(H,44,48)/t23-,24-,25?,27+,28+,35?/m1/s1
InChIKeyHABQMBWEGBBFEP-CMGOWCJESA-N
XLogP4.55
TPSA139.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 170755658) is (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CCC[C@@H](CC)C(=O)N1CC2(C1)CN(c1ncnc3ncsc13)C[C@H]2C(=O)N[C@H](C(=O)N1CCC(OC(F)(F)F)CC1)[C@@H](C)OCC12CCC(CC1)OC2.
What is the InChIKey of (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is HABQMBWEGBBFEP-CMGOWCJESA-N. The full InChI is InChI=1S/C37H52F3N7O6S/c1-4-6-24(5-2)33(49)47-17-36(18-47)16-46(31-29-30(41-21-42-31)43-22-54-29)15-27(36)32(48)44-28(23(3)51-19-35-11-7-25(8-12-35)52-20-35)34(50)45-13-9-26(10-14-45)53-37(38,39)40/h21-28H,4-20H2,1-3H3,(H,44,48)/t23-,24-,25?,27+,28+,35?/m1/s1.
What are the key properties of (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 779.93 g/mol, XLogP of 4.55, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2R)-2-ethylpentanoyl]-N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 170755658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).