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

C40H55N3O6 — CID 123143776

IUPAC27-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
SMILESCCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3CCCCCc3cc4ccc(OC5CC5)cc4nc3O2)C1C(=O)C(C)C
InChIInChI=1S/C40H55N3O6/c1-7-28-33-21-43(34(28)35(44)22(2)3)38(45)36(40(4,5)6)42-39(46)49-32-19-25-18-30(25)29(32)12-10-8-9-11-24-17-23-13-14-27(47-26-15-16-26)20-31(23)41-37(24)48-33/h13-14,17,20,22,25-26,28-30,32-34,36H,7-12,15-16,18-19,21H2,1-6H3,(H,42,46)
InChIKeyDBNFHJKUFVCFQG-UHFFFAOYSA-N
MW673.90 g/mol
LogP7.27
Rot. Bonds5

About 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

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 (PubChem CID 123143776) has the molecular formula C40H55N3O6 and a molecular weight of 673.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name27-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
PubChem CID123143776
Molecular FormulaC40H55N3O6
Molecular Weight673.90 g/mol
Exact Mass673.41
IUPAC Name27-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
SMILESCCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3CCCCCc3cc4ccc(OC5CC5)cc4nc3O2)C1C(=O)C(C)C
InChIInChI=1S/C40H55N3O6/c1-7-28-33-21-43(34(28)35(44)22(2)3)38(45)36(40(4,5)6)42-39(46)49-32-19-25-18-30(25)29(32)12-10-8-9-11-24-17-23-13-14-27(47-26-15-16-26)20-31(23)41-37(24)48-33/h13-14,17,20,22,25-26,28-30,32-34,36H,7-12,15-16,18-19,21H2,1-6H3,(H,42,46)
InChIKeyDBNFHJKUFVCFQG-UHFFFAOYSA-N
XLogP7.27
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-cyclopropyloxy-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 129154651
(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-cyclopropyloxy-28-ethyl-22,25-dioxo-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-27-carbaldehyde
CID 140631359
(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-31-ethyl-7-methoxy-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-25,28-dione
CID 129153882
(1R,18R,23R,27S,30S,31S)-30-acetyl-27-tert-butyl-7-ethoxy-31-ethyl-13,13-difluoro-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 129154719
(1R,18R,23R,27S,30S)-30-acetyl-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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 129154357
(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
(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
(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,20R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-20-methyl-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-carboxylic acid
CID 129154106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3CCCCCc3cc4ccc(OC5CC5)cc4nc3O2)C1C(=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is DBNFHJKUFVCFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N3O6/c1-7-28-33-21-43(34(28)35(44)22(2)3)38(45)36(40(4,5)6)42-39(46)49-32-19-25-18-30(25)29(32)12-10-8-9-11-24-17-23-13-14-27(47-26-15-16-26)20-31(23)41-37(24)48-33/h13-14,17,20,22,25-26,28-30,32-34,36H,7-12,15-16,18-19,21H2,1-6H3,(H,42,46).
What are the key properties of 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?
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 has a molecular weight of 673.90 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123143776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).