[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride

C37H51ClN8O7 — CID 25232058

About [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride

[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride (PubChem CID 25232058) has the molecular formula C37H51ClN8O7 and a molecular weight of 755.32 g/mol. Its IUPAC name is [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride.

Molecular Properties

• Compound Name: [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride
• PubChem CID: 25232058
• Molecular Formula: C37H51ClN8O7
• Molecular Weight: 755.32 g/mol
• Exact Mass: 754.36
• IUPAC Name: [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride
• SMILES: COc1ccc2c3c1OC1C(=O)CCC4C(C2)[N+](C)(Cc2ccc(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)cc2)CCC314.[Cl-]
• InChI: InChI=1S/C37H50N8O7.ClH/c1-44(17-16-41-34(48)26(43-30(47)20-38)5-4-15-42-35(39)40)36(49)51-24-9-6-22(7-10-24)21-45(2)18-14-37-25-11-12-28(46)33(37)52-32-29(50-3)13-8-23(31(32)37)19-27(25)45;/h6-10,13,25-27,33H,4-5,11-12,14-21,38H2,1-3H3,(H5-,39,40,41,42,43,47,48);1H/t25?,26-,27?,33?,37?,45?;/m0./s1
• InChIKey: UWEYYXZTHHLDLK-UKTMEAGVSA-N
• XLogP: -2.30
• TPSA: 213.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.32
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride?

The IUPAC name of [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride (CID 25232058) is [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride.

What is the SMILES notation for [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride?

The canonical SMILES for [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride is COc1ccc2c3c1OC1C(=O)CCC4C(C2)[N+](C)(Cc2ccc(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)cc2)CCC314.[Cl-].

What is the InChIKey of [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride?

The InChIKey is UWEYYXZTHHLDLK-UKTMEAGVSA-N. The full InChI is InChI=1S/C37H50N8O7.ClH/c1-44(17-16-41-34(48)26(43-30(47)20-38)5-4-15-42-35(39)40)36(49)51-24-9-6-22(7-10-24)21-45(2)18-14-37-25-11-12-28(46)33(37)52-32-29(50-3)13-8-23(31(32)37)19-27(25)45;/h6-10,13,25-27,33H,4-5,11-12,14-21,38H2,1-3H3,(H5-,39,40,41,42,43,47,48);1H/t25?,26-,27?,33?,37?,45?;/m0./s1.

What are the key properties of [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride?

[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride has a molecular weight of 755.32 g/mol, XLogP of -2.30, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate chloride is sourced from PubChem (CID 25232058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).