(2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C26H29F3N2O11 — CID 122671477

About (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 122671477) has the molecular formula C26H29F3N2O11 and a molecular weight of 602.52 g/mol. Its IUPAC name is (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 122671477
• Molecular Formula: C26H29F3N2O11
• Molecular Weight: 602.52 g/mol
• Exact Mass: 602.17
• IUPAC Name: (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N2O9.C2HF3O2/c1-26-9-7-23-19-12-2-3-13(27)20(19)35-21(23)15(4-6-24(23,33)16(26)10-12)34-18(30)5-8-25-17(29)11-14(28)22(31)32;3-2(4,5)1(6)7/h2-4,14,16,21,27-28,33H,5-11H2,1H3,(H,25,29)(H,31,32);(H,6,7)/t14-,16+,21-,23-,24+;/m0./s1
• InChIKey: VOVLHKYHRNGMRZ-KYJIQIAGSA-N
• XLogP: 0.19
• TPSA: 203.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 122671477) is (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCNC(=O)C[C@H](O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VOVLHKYHRNGMRZ-KYJIQIAGSA-N. The full InChI is InChI=1S/C24H28N2O9.C2HF3O2/c1-26-9-7-23-19-12-2-3-13(27)20(19)35-21(23)15(4-6-24(23,33)16(26)10-12)34-18(30)5-8-25-17(29)11-14(28)22(31)32;3-2(4,5)1(6)7/h2-4,14,16,21,27-28,33H,5-11H2,1H3,(H,25,29)(H,31,32);(H,6,7)/t14-,16+,21-,23-,24+;/m0./s1.

What are the key properties of (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

(2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 602.52 g/mol, XLogP of 0.19, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122671477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).