[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane

C30H41N3O8 — CID 160591073

About [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane

[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane (PubChem CID 160591073) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane.

Molecular Properties

• Compound Name: [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane
• PubChem CID: 160591073
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane
• SMILES: C.COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C29H37N3O8.CH4/c1-15(31-25(33)18-6-5-12-30-18)26(34)38-16(2)27(35)39-20-9-10-29(36)21-14-17-7-8-19(37-4)23-22(17)28(29,24(20)40-23)11-13-32(21)3;/h7-9,15-16,18,21,24,30,36H,5-6,10-14H2,1-4H3,(H,31,33);1H4/t15-,16-,18-,21+,24-,28-,29+;/m0./s1
• InChIKey: RDAHGZBMYZJJRN-ANCILETQSA-N
• XLogP: 1.34
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane?

The IUPAC name of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane (CID 160591073) is [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane.

What is the SMILES notation for [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane?

The canonical SMILES for [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane is C.COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane?

The InChIKey is RDAHGZBMYZJJRN-ANCILETQSA-N. The full InChI is InChI=1S/C29H37N3O8.CH4/c1-15(31-25(33)18-6-5-12-30-18)26(34)38-16(2)27(35)39-20-9-10-29(36)21-14-17-7-8-19(37-4)23-22(17)28(29,24(20)40-23)11-13-32(21)3;/h7-9,15-16,18,21,24,30,36H,5-6,10-14H2,1-4H3,(H,31,33);1H4/t15-,16-,18-,21+,24-,28-,29+;/m0./s1.

What are the key properties of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane?

[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane has a molecular weight of 571.67 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate;methane is sourced from PubChem (CID 160591073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).