2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate

C36H42N2O11 — CID 129184146

About 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate

2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate (PubChem CID 129184146) has the molecular formula C36H42N2O11 and a molecular weight of 678.74 g/mol. Its IUPAC name is 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate
• PubChem CID: 129184146
• Molecular Formula: C36H42N2O11
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.28
• IUPAC Name: 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](OC(=O)CCNC(=O)CCC(=O)OC(C)(C)O)c4ccccc4)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
• InChI: InChI=1S/C36H42N2O11/c1-34(2,43)49-28(41)13-12-26(39)37-18-15-27(40)47-30(21-8-6-5-7-9-21)33(42)46-24-14-16-36(44)25-20-22-10-11-23(45-4)31-29(22)35(36,32(24)48-31)17-19-38(25)3/h5-11,14,25,30,32,43-44H,12-13,15-20H2,1-4H3,(H,37,39)/t25-,30+,32+,35+,36-/m0/s1
• InChIKey: JQHJHGUYWJFNBT-FGKAGARUSA-N
• XLogP: 2.36
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate?

The IUPAC name of 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate (CID 129184146) is 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate.

What is the SMILES notation for 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate?

The canonical SMILES for 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](OC(=O)CCNC(=O)CCC(=O)OC(C)(C)O)c4ccccc4)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314.

What is the InChIKey of 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate?

The InChIKey is JQHJHGUYWJFNBT-FGKAGARUSA-N. The full InChI is InChI=1S/C36H42N2O11/c1-34(2,43)49-28(41)13-12-26(39)37-18-15-27(40)47-30(21-8-6-5-7-9-21)33(42)46-24-14-16-36(44)25-20-22-10-11-23(45-4)31-29(22)35(36,32(24)48-31)17-19-38(25)3/h5-11,14,25,30,32,43-44H,12-13,15-20H2,1-4H3,(H,37,39)/t25-,30+,32+,35+,36-/m0/s1.

What are the key properties of 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate?

2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate has a molecular weight of 678.74 g/mol, XLogP of 2.36, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 129184146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).