tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate

C38H55N3O7 — CID 158906162

IUPACtert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)OC(C)(C)C)[C@@H]1CC(C)C
InChIInChI=1S/C38H55N3O7/c1-22(2)17-25-31-21-41(33(25)36(44)48-38(6,7)8)35(43)26(37(3,4)5)20-32(42)46-30-18-23(30)13-11-10-12-14-28-34(47-31)40-29-19-24(45-9)15-16-27(29)39-28/h15-16,19,22-23,25-26,30-31,33H,10-14,17-18,20-21H2,1-9H3/t23-,25-,26-,30-,31+,33+/m1/s1
InChIKeyQDFRIELUOUGDFI-PTZUAUENSA-N
MW665.87 g/mol
LogP6.70
Rot. Bonds4

About tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate

tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate (PubChem CID 158906162) has the molecular formula C38H55N3O7 and a molecular weight of 665.87 g/mol. Its IUPAC name is tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
PubChem CID158906162
Molecular FormulaC38H55N3O7
Molecular Weight665.87 g/mol
Exact Mass665.40
IUPAC Nametert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)OC(C)(C)C)[C@@H]1CC(C)C
InChIInChI=1S/C38H55N3O7/c1-22(2)17-25-31-21-41(33(25)36(44)48-38(6,7)8)35(43)26(37(3,4)5)20-32(42)46-30-18-23(30)13-11-10-12-14-28-34(47-31)40-29-19-24(45-9)15-16-27(29)39-28/h15-16,19,22-23,25-26,30-31,33H,10-14,17-18,20-21H2,1-9H3/t23-,25-,26-,30-,31+,33+/m1/s1
InChIKeyQDFRIELUOUGDFI-PTZUAUENSA-N
XLogP6.70
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.87
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-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

tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20,28-dimethyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
CID 158280810
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-(difluoromethyl)-7-methoxy-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
CID 157378595
methyl (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxylate
CID 160566174
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
CID 158476745
(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-30-(oxomethyl)-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-25,28-dione;(1R,18R,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-30-(oxomethyl)-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-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)
CID 158893052
methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 159962316
(1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-30-(oxomethyl)-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-25,28-dione;(1R,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)
CID 159889598
(1S,19R,21R,25S,28R,29S)-28-acetyl-25-tert-butyl-29-fluoro-7-methoxy-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione
CID 138747635
tert-butyl (1R,13E,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate;tert-butyl (1R,18R,20R,24S,27S,28S)-28-benzyl-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate;tert-butyl (2S,3S,4R)-3-benzyl-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopropyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 159777320
(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carbaldehyde
CID 157176891
methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate
CID 161391690
24-tert-butyl-28-cyclopropyl-7-methoxy-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-carboxylic acid
CID 123145901

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate?
The IUPAC name of tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate (CID 158906162) is tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate.
What is the SMILES notation for tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate?
The canonical SMILES for tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)OC(C)(C)C)[C@@H]1CC(C)C.
What is the InChIKey of tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate?
The InChIKey is QDFRIELUOUGDFI-PTZUAUENSA-N. The full InChI is InChI=1S/C38H55N3O7/c1-22(2)17-25-31-21-41(33(25)36(44)48-38(6,7)8)35(43)26(37(3,4)5)20-32(42)46-30-18-23(30)13-11-10-12-14-28-34(47-31)40-29-19-24(45-9)15-16-27(29)39-28/h15-16,19,22-23,25-26,30-31,33H,10-14,17-18,20-21H2,1-9H3/t23-,25-,26-,30-,31+,33+/m1/s1.
What are the key properties of tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate?
tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate has a molecular weight of 665.87 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-(2-methylpropyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate is sourced from PubChem (CID 158906162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).