[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate

C29H37N3O9 — CID 129211303

About [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate

[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate (PubChem CID 129211303) has the molecular formula C29H37N3O9 and a molecular weight of 571.63 g/mol. Its IUPAC name is [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate
• PubChem CID: 129211303
• Molecular Formula: C29H37N3O9
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.25
• IUPAC Name: [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
• InChI: InChI=1S/C29H37N3O9/c1-14(30-17(4)33)25(34)31-15(2)26(35)39-16(3)27(36)40-20-9-10-29(37)21-13-18-7-8-19(38-6)23-22(18)28(29,24(20)41-23)11-12-32(21)5/h7-9,14-16,21,24,37H,10-13H2,1-6H3,(H,30,33)(H,31,34)/t14-,15-,16-,21-,24+,28+,29-/m0/s1
• InChIKey: RXMTUJJAEKWYOG-KSGFQUCTSA-N
• XLogP: 0.48
• TPSA: 152.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate?

The IUPAC name of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate (CID 129211303) is [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate.

What is the SMILES notation for [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate?

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

What is the InChIKey of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate?

The InChIKey is RXMTUJJAEKWYOG-KSGFQUCTSA-N. The full InChI is InChI=1S/C29H37N3O9/c1-14(30-17(4)33)25(34)31-15(2)26(35)39-16(3)27(36)40-20-9-10-29(37)21-13-18-7-8-19(38-6)23-22(18)28(29,24(20)41-23)11-12-32(21)5/h7-9,14-16,21,24,37H,10-13H2,1-6H3,(H,30,33)(H,31,34)/t14-,15-,16-,21-,24+,28+,29-/m0/s1.

What are the key properties of [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate?

[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate has a molecular weight of 571.63 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate is sourced from PubChem (CID 129211303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).