[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate

C39H54N8O8 — CID 158925107

About [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate

[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 158925107) has the molecular formula C39H54N8O8 and a molecular weight of 762.91 g/mol. Its IUPAC name is [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate
• PubChem CID: 158925107
• Molecular Formula: C39H54N8O8
• Molecular Weight: 762.91 g/mol
• Exact Mass: 762.41
• IUPAC Name: [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate
• SMILES: COc1ccc2c3c1OC1C(OC(=O)N4CCC(C(=O)N(C)C)CC4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)=CC=C4[C@@H](C2)N(C)CC[C@]431
• InChI: InChI=1S/C39H54N8O8/c1-22(48)43-21-27(49)18-24(7-6-14-42-37(40)41)35(50)44-20-26-17-25(36(51)45(2)3)12-15-47(26)38(52)54-31-11-9-28-29-19-23-8-10-30(53-5)33-32(23)39(28,34(31)55-33)13-16-46(29)4/h8-11,24-26,29,34H,6-7,12-21H2,1-5H3,(H,43,48)(H,44,50)(H4,40,41,42)/t24-,25?,26?,29-,34?,39+/m1/s1
• InChIKey: JIIMQDORGSIOOM-IPTNDFDCSA-N
• XLogP: 0.96
• TPSA: 211.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.91
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate?

The IUPAC name of [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate (CID 158925107) is [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate.

What is the SMILES notation for [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate?

The canonical SMILES for [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate is COc1ccc2c3c1OC1C(OC(=O)N4CCC(C(=O)N(C)C)CC4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(C)=O)=CC=C4[C@@H](C2)N(C)CC[C@]431.

What is the InChIKey of [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate?

The InChIKey is JIIMQDORGSIOOM-IPTNDFDCSA-N. The full InChI is InChI=1S/C39H54N8O8/c1-22(48)43-21-27(49)18-24(7-6-14-42-37(40)41)35(50)44-20-26-17-25(36(51)45(2)3)12-15-47(26)38(52)54-31-11-9-28-29-19-23-8-10-30(53-5)33-32(23)39(28,34(31)55-33)13-16-46(29)4/h8-11,24-26,29,34H,6-7,12-21H2,1-5H3,(H,43,48)(H,44,50)(H4,40,41,42)/t24-,25?,26?,29-,34?,39+/m1/s1.

What are the key properties of [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate?

[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 762.91 g/mol, XLogP of 0.96, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 158925107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).