27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C36H49FN4O5 — CID 123720184

IUPAC27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
SMILESCCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3CCCCCc3nc4ccc(F)cc4nc3O2)C1C(=O)C(C)C
InChIInChI=1S/C36H49FN4O5/c1-7-22-29-18-41(30(22)31(42)19(2)3)34(43)32(36(4,5)6)40-35(44)46-28-16-20-15-24(20)23(28)11-9-8-10-12-26-33(45-29)39-27-17-21(37)13-14-25(27)38-26/h13-14,17,19-20,22-24,28-30,32H,7-12,15-16,18H2,1-6H3,(H,40,44)
InChIKeyFEKOCGCGWJBLSD-UHFFFAOYSA-N
MW636.81 g/mol
LogP6.26
Rot. Bonds3

About 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 123720184) has the molecular formula C36H49FN4O5 and a molecular weight of 636.81 g/mol. Its IUPAC name is 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

Molecular Properties

Compound Name27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
PubChem CID123720184
Molecular FormulaC36H49FN4O5
Molecular Weight636.81 g/mol
Exact Mass636.37
IUPAC Name27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
SMILESCCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3CCCCCc3nc4ccc(F)cc4nc3O2)C1C(=O)C(C)C
InChIInChI=1S/C36H49FN4O5/c1-7-22-29-18-41(30(22)31(42)19(2)3)34(43)32(36(4,5)6)40-35(44)46-28-16-20-15-24(20)23(28)11-9-8-10-12-26-33(45-29)39-27-17-21(37)13-14-25(27)38-26/h13-14,17,19-20,22-24,28-30,32H,7-12,15-16,18H2,1-6H3,(H,40,44)
InChIKeyFEKOCGCGWJBLSD-UHFFFAOYSA-N
XLogP6.26
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione with MolForge

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Related Compounds

27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
CID 123862374
(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde
CID 140631035
27-tert-butyl-7-cyclopropyloxy-31-ethyl-30-(2-methylpropanoyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione
CID 123143776
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione
CID 129154654
(1R,18R,19S,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-methoxy-31-methyl-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
CID 131996780
2-methylpropyl (1R,18R,19S,20S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxylate
CID 129154105
(2R,19R,20S,21S,24S,28R)-21-acetyl-24-tert-butyl-20-ethyl-13-methoxy-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.2.119,22.02,28.08,17.010,15]tetratriaconta-8,10(15),11,13,16-pentaene-23,26-dione
CID 129154535
(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid
CID 162255444
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-methyl-7-(trifluoromethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione
CID 129154202
(1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde
CID 140631189
(1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide
CID 131996731
(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)
CID 159334577

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
The IUPAC name of 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 123720184) is 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.
What is the SMILES notation for 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
The canonical SMILES for 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3CCCCCc3nc4ccc(F)cc4nc3O2)C1C(=O)C(C)C.
What is the InChIKey of 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
The InChIKey is FEKOCGCGWJBLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN4O5/c1-7-22-29-18-41(30(22)31(42)19(2)3)34(43)32(36(4,5)6)40-35(44)46-28-16-20-15-24(20)23(28)11-9-8-10-12-26-33(45-29)39-27-17-21(37)13-14-25(27)38-26/h13-14,17,19-20,22-24,28-30,32H,7-12,15-16,18H2,1-6H3,(H,40,44).
What are the key properties of 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?
27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 636.81 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 27-tert-butyl-31-ethyl-7-fluoro-30-(2-methylpropanoyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 123720184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).