methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H56N7O6+ — CID 159569384

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159569384) has the molecular formula C47H56N7O6+ and a molecular weight of 815.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159569384
• Molecular Formula: C47H56N7O6+
• Molecular Weight: 815.01 g/mol
• Exact Mass: 814.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@]6(C)C[N+]6(C)C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C47H55N7O6/c1-26(2)39(51-45(57)59-7)43(55)53-36-18-17-34(21-36)41(53)42-49-24-37(50-42)33-16-15-31-19-30(13-14-32(31)20-33)28-9-11-29(12-10-28)35-22-38(48-23-35)47(5)25-54(47,6)44(56)40(27(3)4)52-46(58)60-8/h9-16,19-20,23-24,26-27,34,36,39-41H,17-18,21-22,25H2,1-8H3,(H2-,49,50,51,52,57,58)/p+1/t34-,36+,39-,40-,41-,47-,54?/m0/s1
• InChIKey: DFDBXHMFPKRCNN-NWUXKEBFSA-O
• XLogP: 7.64
• TPSA: 155.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.01
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159569384) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@]6(C)C[N+]6(C)C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DFDBXHMFPKRCNN-NWUXKEBFSA-O. The full InChI is InChI=1S/C47H55N7O6/c1-26(2)39(51-45(57)59-7)43(55)53-36-18-17-34(21-36)41(53)42-49-24-37(50-42)33-16-15-31-19-30(13-14-32(31)20-33)28-9-11-29(12-10-28)35-22-38(48-23-35)47(5)25-54(47,6)44(56)40(27(3)4)52-46(58)60-8/h9-16,19-20,23-24,26-27,34,36,39-41H,17-18,21-22,25H2,1-8H3,(H2-,49,50,51,52,57,58)/p+1/t34-,36+,39-,40-,41-,47-,54?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 815.01 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-1,2-dimethylaziridin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159569384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).