methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H56F2N8O6 — CID 58313129

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313129) has the molecular formula C45H56F2N8O6 and a molecular weight of 842.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58313129
• Molecular Formula: C45H56F2N8O6
• Molecular Weight: 842.99 g/mol
• Exact Mass: 842.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC6(CCC(F)(F)CC6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H56F2N8O6/c1-26(2)36(52-42(58)60-5)40(56)54-23-7-8-34(54)38-48-24-32(50-38)30-13-9-28(10-14-30)29-11-15-31(16-12-29)33-25-49-39(51-33)35-17-18-44(19-21-45(46,47)22-20-44)55(35)41(57)37(27(3)4)53-43(59)61-6/h9-16,24-27,34-37H,7-8,17-23H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t34-,35?,36-,37-/m0/s1
• InChIKey: AJQXWFUFGBUWFR-KXGVLIAMSA-N
• XLogP: 8.17
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.99
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313129) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCC6(CCC(F)(F)CC6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AJQXWFUFGBUWFR-KXGVLIAMSA-N. The full InChI is InChI=1S/C45H56F2N8O6/c1-26(2)36(52-42(58)60-5)40(56)54-23-7-8-34(54)38-48-24-32(50-38)30-13-9-28(10-14-30)29-11-15-31(16-12-29)33-25-49-39(51-33)35-17-18-44(19-21-45(46,47)22-20-44)55(35)41(57)37(27(3)4)53-43(59)61-6/h9-16,24-27,34-37H,7-8,17-23H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t34-,35?,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 842.99 g/mol, XLogP of 8.17, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azaspiro[4.5]decan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).