[(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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate

C28H35N3O8 — CID 122682197

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-[[(2S)-pyrrolidine-2-carbonyl]amino]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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 122682197) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 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-[[(2S)-pyrrolidine-2-carbonyl]amino]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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 122682197
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• 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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1)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/C28H35N3O8/c1-14(30-24(33)17-5-4-11-29-17)25(34)37-15(2)26(35)38-19-8-9-28(36)20-13-16-6-7-18(32)22-21(16)27(28,23(19)39-22)10-12-31(20)3/h6-8,14-15,17,20,23,29,32,36H,4-5,9-13H2,1-3H3,(H,30,33)/t14-,15-,17-,20+,23-,27-,28+/m0/s1
• InChIKey: QPIUSKRMLWKYMS-MYJBIWJFSA-N
• XLogP: 0.40
• TPSA: 146.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[(2S)-pyrrolidine-2-carbonyl]amino]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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate (CID 122682197) 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-[[(2S)-pyrrolidine-2-carbonyl]amino]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-[[(2S)-pyrrolidine-2-carbonyl]amino]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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate is C[C@H](NC(=O)[C@@H]1CCCN1)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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is QPIUSKRMLWKYMS-MYJBIWJFSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-14(30-24(33)17-5-4-11-29-17)25(34)37-15(2)26(35)38-19-8-9-28(36)20-13-16-6-7-18(32)22-21(16)27(28,23(19)39-22)10-12-31(20)3/h6-8,14-15,17,20,23,29,32,36H,4-5,9-13H2,1-3H3,(H,30,33)/t14-,15-,17-,20+,23-,27-,28+/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-[[(2S)-pyrrolidine-2-carbonyl]amino]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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 541.60 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 122682197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).