(2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid

C27H32N2O5 — CID 10288589

About (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid (PubChem CID 10288589) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid
• PubChem CID: 10288589
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid
• SMILES: CO[C@@]12CC[C@@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
• InChI: InChI=1S/C27H32N2O5/c1-29-13-12-26-22-17-8-9-20(30)23(22)34-24(26)18(10-11-27(26,33-2)21(29)15-17)28-19(25(31)32)14-16-6-4-3-5-7-16/h3-9,18-19,21,24,28,30H,10-15H2,1-2H3,(H,31,32)/t18-,19+,21?,24+,26+,27-/m1/s1
• InChIKey: SILMEZJWWQTRJT-PFSQKVBPSA-N
• XLogP: 2.48
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid (CID 10288589) is (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid is CO[C@@]12CC[C@@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5.

What is the InChIKey of (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid?

The InChIKey is SILMEZJWWQTRJT-PFSQKVBPSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-29-13-12-26-22-17-8-9-20(30)23(22)34-24(26)18(10-11-27(26,33-2)21(29)15-17)28-19(25(31)32)14-16-6-4-3-5-7-16/h3-9,18-19,21,24,28,30H,10-15H2,1-2H3,(H,31,32)/t18-,19+,21?,24+,26+,27-/m1/s1.

What are the key properties of (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid has a molecular weight of 464.56 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10288589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).