tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

C31H42N2O8 — CID 59571289

IUPACtert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C31H42N2O8/c1-17(2)25(28(36)41-29(3,4)5)32-22(34)10-11-23(35)39-20-12-13-31(37)21-16-18-8-9-19(38-7)26-24(18)30(31,27(20)40-26)14-15-33(21)6/h8-9,12,17,21,25,27,37H,10-11,13-16H2,1-7H3,(H,32,34)/t21-,25+,27+,30+,31-/m1/s1
InChIKeyVTOMGMIAFIVBNU-ZNKFLXQFSA-N
MW570.68 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 59571289) has the molecular formula C31H42N2O8 and a molecular weight of 570.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
PubChem CID59571289
Molecular FormulaC31H42N2O8
Molecular Weight570.68 g/mol
Exact Mass570.29
IUPAC Nametert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C31H42N2O8/c1-17(2)25(28(36)41-29(3,4)5)32-22(34)10-11-23(35)39-20-12-13-31(37)21-16-18-8-9-19(38-7)26-24(18)30(31,27(20)40-26)14-15-33(21)6/h8-9,12,17,21,25,27,37H,10-11,13-16H2,1-7H3,(H,32,34)/t21-,25+,27+,30+,31-/m1/s1
InChIKeyVTOMGMIAFIVBNU-ZNKFLXQFSA-N
XLogP2.78
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (CID 59571289) is tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is COc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The InChIKey is VTOMGMIAFIVBNU-ZNKFLXQFSA-N. The full InChI is InChI=1S/C31H42N2O8/c1-17(2)25(28(36)41-29(3,4)5)32-22(34)10-11-23(35)39-20-12-13-31(37)21-16-18-8-9-19(38-7)26-24(18)30(31,27(20)40-26)14-15-33(21)6/h8-9,12,17,21,25,27,37H,10-11,13-16H2,1-7H3,(H,32,34)/t21-,25+,27+,30+,31-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 570.68 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 59571289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).