[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate

C29H36N2O8 — CID 122682202

About [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate

[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate (PubChem CID 122682202) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate
• PubChem CID: 122682202
• Molecular Formula: C29H36N2O8
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate
• SMILES: C[C@H](NC(=O)C1CCCC1)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C29H36N2O8/c1-15(30-25(33)17-6-4-5-7-17)26(34)37-16(2)27(35)38-20-10-11-29(36)21-14-18-8-9-19(32)23-22(18)28(29,24(20)39-23)12-13-31(21)3/h8-10,15-17,21,24,32,36H,4-7,11-14H2,1-3H3,(H,30,33)/t15-,16-,21+,24-,28-,29+/m0/s1
• InChIKey: VPPIHLVGSBTHJJ-ABJDUQJJSA-N
• XLogP: 1.84
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate?

The IUPAC name of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate (CID 122682202) is [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate.

What is the SMILES notation for [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate?

The canonical SMILES for [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate is C[C@H](NC(=O)C1CCCC1)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate?

The InChIKey is VPPIHLVGSBTHJJ-ABJDUQJJSA-N. The full InChI is InChI=1S/C29H36N2O8/c1-15(30-25(33)17-6-4-5-7-17)26(34)37-16(2)27(35)38-20-10-11-29(36)21-14-18-8-9-19(32)23-22(18)28(29,24(20)39-23)12-13-31(21)3/h8-10,15-17,21,24,32,36H,4-7,11-14H2,1-3H3,(H,30,33)/t15-,16-,21+,24-,28-,29+/m0/s1.

What are the key properties of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate?

[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate has a molecular weight of 540.61 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-(cyclopentanecarbonylamino)propanoate is sourced from PubChem (CID 122682202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).