(2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C28H33F3N2O11 — CID 122671405

About (2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 122671405) has the molecular formula C28H33F3N2O11 and a molecular weight of 630.57 g/mol. Its IUPAC name is (2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 122671405
• Molecular Formula: C28H33F3N2O11
• Molecular Weight: 630.57 g/mol
• Exact Mass: 630.20
• IUPAC Name: (2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)CC[C@H](NC(=O)[C@H](C)O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N2O9.C2HF3O2/c1-13(29)23(31)27-15(24(32)33)5-7-19(30)36-17-8-9-26(34)18-12-14-4-6-16(35-3)21-20(14)25(26,22(17)37-21)10-11-28(18)2;3-2(4,5)1(6)7/h4,6,8,13,15,18,22,29,34H,5,7,9-12H2,1-3H3,(H,27,31)(H,32,33);(H,6,7)/t13-,15-,18+,22-,25-,26+;/m0./s1
• InChIKey: PGKFCJFQERDWFP-HCBQCPOGSA-N
• XLogP: 0.88
• TPSA: 192.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 122671405) is (2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)CC[C@H](NC(=O)[C@H](C)O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)C(F)(F)F.

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

The InChIKey is PGKFCJFQERDWFP-HCBQCPOGSA-N. The full InChI is InChI=1S/C26H32N2O9.C2HF3O2/c1-13(29)23(31)27-15(24(32)33)5-7-19(30)36-17-8-9-26(34)18-12-14-4-6-16(35-3)21-20(14)25(26,22(17)37-21)10-11-28(18)2;3-2(4,5)1(6)7/h4,6,8,13,15,18,22,29,34H,5,7,9-12H2,1-3H3,(H,27,31)(H,32,33);(H,6,7)/t13-,15-,18+,22-,25-,26+;/m0./s1.

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

(2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 630.57 g/mol, XLogP of 0.88, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122671405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).