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

C37H53N7O7 — CID 157059236

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

[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 157059236) has the molecular formula C37H53N7O7 and a molecular weight of 707.87 g/mol. Its IUPAC name is [(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 157059236
• Molecular Formula: C37H53N7O7
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.40
• IUPAC Name: [(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc2c3c1OC1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](C)NC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C37H53N7O7/c1-21(42-22(2)45)28(46)19-24(8-7-15-40-35(38)39)34(47)41-20-25-9-5-6-16-44(25)36(48)50-30-13-11-26-27-18-23-10-12-29(49-4)32-31(23)37(26,33(30)51-32)14-17-43(27)3/h10,12-13,21,24-27,33H,5-9,11,14-20H2,1-4H3,(H,41,47)(H,42,45)(H4,38,39,40)/t21-,24+,25+,26?,27+,33?,37-/m0/s1
• InChIKey: ABCXDMOFPSVFRC-VARQNWJTSA-N
• XLogP: 2.12
• TPSA: 190.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of [(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate (CID 157059236) is [(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for [(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate is COc1ccc2c3c1OC1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](C)NC(C)=O)=CCC4[C@@H](C2)N(C)CC[C@]314.

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

The InChIKey is ABCXDMOFPSVFRC-VARQNWJTSA-N. The full InChI is InChI=1S/C37H53N7O7/c1-21(42-22(2)45)28(46)19-24(8-7-15-40-35(38)39)34(47)41-20-25-9-5-6-16-44(25)36(48)50-30-13-11-26-27-18-23-10-12-29(49-4)32-31(23)37(26,33(30)51-32)14-17-43(27)3/h10,12-13,21,24-27,33H,5-9,11,14-20H2,1-4H3,(H,41,47)(H,42,45)(H4,38,39,40)/t21-,24+,25+,26?,27+,33?,37-/m0/s1.

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

[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 707.87 g/mol, XLogP of 2.12, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 157059236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).