methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H58N8O7 — CID 144563371

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144563371) has the molecular formula C48H58N8O7 and a molecular weight of 859.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144563371
• Molecular Formula: C48H58N8O7
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c5ccc(o5)c34)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H58N8O7/c1-25(2)39(53-45(59)61-9)43(57)55-23-47(5,6)19-33(55)41-49-21-31(51-41)28-13-11-27(12-14-28)29-15-16-30(38-36-18-17-35(63-36)37(29)38)32-22-50-42(52-32)34-20-48(7,8)24-56(34)44(58)40(26(3)4)54-46(60)62-10/h11-18,21-22,25-26,33-34,39-40H,19-20,23-24H2,1-10H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,34-,39-,40-/m0/s1
• InChIKey: IOWSWJVJZSOBIX-XFEDHCIASA-N
• XLogP: 8.83
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144563371) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c5ccc(o5)c34)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IOWSWJVJZSOBIX-XFEDHCIASA-N. The full InChI is InChI=1S/C48H58N8O7/c1-25(2)39(53-45(59)61-9)43(57)55-23-47(5,6)19-33(55)41-49-21-31(51-41)28-13-11-27(12-14-28)29-15-16-30(38-36-18-17-35(63-36)37(29)38)32-22-50-42(52-32)34-20-48(7,8)24-56(34)44(58)40(26(3)4)54-46(60)62-10/h11-18,21-22,25-26,33-34,39-40H,19-20,23-24H2,1-10H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,34-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 859.04 g/mol, XLogP of 8.83, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144563371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).