[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde

C28H32F3N5O7 — CID 161362369

About [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde

[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde (PubChem CID 161362369) has the molecular formula C28H32F3N5O7 and a molecular weight of 607.59 g/mol. Its IUPAC name is [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161362369
• Molecular Formula: C28H32F3N5O7
• Molecular Weight: 607.59 g/mol
• Exact Mass: 607.23
• IUPAC Name: [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCN)=CC[C@@]3(O)[C@H]1C5.O=CC(F)(F)F
• InChI: InChI=1S/C26H31N5O6.C2HF3O/c1-31-9-7-25-21-14-2-3-17(32)22(21)37-23(25)18(4-6-26(25,35)19(31)10-14)36-24(34)16(30-20(33)5-8-27)11-15-12-28-13-29-15;3-2(4,5)1-6/h2-4,12-13,16,19,23,32,35H,5-11,27H2,1H3,(H,28,29)(H,30,33);1H/t16-,19+,23-,25-,26+;/m0./s1
• InChIKey: VPIUMDLBGCHQJP-KZRSLIQPSA-N
• XLogP: 0.76
• TPSA: 180.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.59
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde (CID 161362369) is [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCN)=CC[C@@]3(O)[C@H]1C5.O=CC(F)(F)F.

What is the InChIKey of [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde?

The InChIKey is VPIUMDLBGCHQJP-KZRSLIQPSA-N. The full InChI is InChI=1S/C26H31N5O6.C2HF3O/c1-31-9-7-25-21-14-2-3-17(32)22(21)37-23(25)18(4-6-26(25,35)19(31)10-14)36-24(34)16(30-20(33)5-8-27)11-15-12-28-13-29-15;3-2(4,5)1-6/h2-4,12-13,16,19,23,32,35H,5-11,27H2,1H3,(H,28,29)(H,30,33);1H/t16-,19+,23-,25-,26+;/m0./s1.

What are the key properties of [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde?

[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 607.59 g/mol, XLogP of 0.76, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161362369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).