[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate

C37H44N2O11 — CID 122681535

About [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate

[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate (PubChem CID 122681535) has the molecular formula C37H44N2O11 and a molecular weight of 692.76 g/mol. Its IUPAC name is [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate
• PubChem CID: 122681535
• Molecular Formula: C37H44N2O11
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.29
• IUPAC Name: [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate
• SMILES: C[C@H](OC(=O)OC(C)(C)C)C(=O)NCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1
• InChI: InChI=1S/C37H44N2O11/c1-21(46-34(44)50-35(2,3)4)32(42)38-17-14-27(41)48-30(22-9-7-6-8-10-22)33(43)47-25-13-15-37(45)26-19-23-11-12-24(20-40)29-28(23)36(37,31(25)49-29)16-18-39(26)5/h6-13,21,26,30-31,40,45H,14-20H2,1-5H3,(H,38,42)/t21-,26+,30-,31-,36-,37+/m0/s1
• InChIKey: KLDRHKZFAOSXQX-UGRJHTBESA-N
• XLogP: 3.13
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate?

The IUPAC name of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate (CID 122681535) is [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate.

What is the SMILES notation for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate?

The canonical SMILES for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate is C[C@H](OC(=O)OC(C)(C)C)C(=O)NCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.

What is the InChIKey of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate?

The InChIKey is KLDRHKZFAOSXQX-UGRJHTBESA-N. The full InChI is InChI=1S/C37H44N2O11/c1-21(46-34(44)50-35(2,3)4)32(42)38-17-14-27(41)48-30(22-9-7-6-8-10-22)33(43)47-25-13-15-37(45)26-19-23-11-12-24(20-40)29-28(23)36(37,31(25)49-29)16-18-39(26)5/h6-13,21,26,30-31,40,45H,14-20H2,1-5H3,(H,38,42)/t21-,26+,30-,31-,36-,37+/m0/s1.

What are the key properties of [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate?

[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate has a molecular weight of 692.76 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate is sourced from PubChem (CID 122681535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).