methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate

C33H44N2O7 — CID 147543941

IUPACmethyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1CCC[C@H]1CCCCCc1c([nH]c3ccccc3c1=O)O2
InChIInChI=1S/C33H44N2O7/c1-33(2,3)24-18-28(36)42-27-16-10-12-20(27)11-6-5-7-14-23-29(37)22-13-8-9-15-25(22)34-30(23)41-21-17-26(32(39)40-4)35(19-21)31(24)38/h8-9,13,15,20-21,24,26-27H,5-7,10-12,14,16-19H2,1-4H3,(H,34,37)/t20-,21-,24-,26+,27-/m1/s1
InChIKeyFPLLXCJMLPNFFN-GULVOLPFSA-N
MW580.72 g/mol
LogP4.93
Rot. Bonds1

About methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate

methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate (PubChem CID 147543941) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate.

Molecular Properties

Compound Namemethyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate
PubChem CID147543941
Molecular FormulaC33H44N2O7
Molecular Weight580.72 g/mol
Exact Mass580.31
IUPAC Namemethyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1CCC[C@H]1CCCCCc1c([nH]c3ccccc3c1=O)O2
InChIInChI=1S/C33H44N2O7/c1-33(2,3)24-18-28(36)42-27-16-10-12-20(27)11-6-5-7-14-23-29(37)22-13-8-9-15-25(22)34-30(23)41-21-17-26(32(39)40-4)35(19-21)31(24)38/h8-9,13,15,20-21,24,26-27H,5-7,10-12,14,16-19H2,1-4H3,(H,34,37)/t20-,21-,24-,26+,27-/m1/s1
InChIKeyFPLLXCJMLPNFFN-GULVOLPFSA-N
XLogP4.93
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylic acid
CID 121297611
methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraene-27-carboxylate
CID 159493643
methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate
CID 162028597
methyl (1R,18R,22R,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-11,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carboxylate
CID 158906955
methyl (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-11,25,28-trioxo-2,24-dioxa-4,12,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8-tetraene-30-carboxylate
CID 158052008
trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-22-methyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 162128862
methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxylate
CID 129014383
26-cyclopentyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclobutyl]-22-methyl-11,24,27-trioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxamide
CID 123643710
methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-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),6,8,11,13-hexaene-30-carboxylate
CID 160576543
(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid
CID 121297621
methyl (1R,20R,24R,31S)-11,26,29-trioxo-2,25-dioxa-12,27,30-triazahexacyclo[28.2.1.03,12.05,10.014,16.020,24]tritriaconta-3,5,7,9-tetraene-31-carboxylate
CID 70254003
methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
CID 146208228

Frequently Asked Questions

What is the IUPAC name of methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate?
The IUPAC name of methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate (CID 147543941) is methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate.
What is the SMILES notation for methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate?
The canonical SMILES for methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1CCC[C@H]1CCCCCc1c([nH]c3ccccc3c1=O)O2.
What is the InChIKey of methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate?
The InChIKey is FPLLXCJMLPNFFN-GULVOLPFSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-33(2,3)24-18-28(36)42-27-16-10-12-20(27)11-6-5-7-14-23-29(37)22-13-8-9-15-25(22)34-30(23)41-21-17-26(32(39)40-4)35(19-21)31(24)38/h8-9,13,15,20-21,24,26-27H,5-7,10-12,14,16-19H2,1-4H3,(H,34,37)/t20-,21-,24-,26+,27-/m1/s1.
What are the key properties of methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate?
methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate has a molecular weight of 580.72 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,18R,22R,26S,29S)-26-tert-butyl-11,24,27-trioxo-2,23-dioxa-4,28-diazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),5,7,9-tetraene-29-carboxylate is sourced from PubChem (CID 147543941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).