methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N8O6 — CID 91337709

About methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91337709) has the molecular formula C44H54N8O6 and a molecular weight of 790.97 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91337709
• Molecular Formula: C44H54N8O6
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.42
• IUPAC Name: methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H54N8O6/c1-25(2)35(49-41(55)57-5)39(53)51-23-43(15-16-43)19-33(51)37-45-21-31(47-37)29-11-7-27(8-12-29)28-9-13-30(14-10-28)32-22-46-38(48-32)34-20-44(17-18-44)24-52(34)40(54)36(26(3)4)50-42(56)58-6/h7-14,21-22,25-26,33-36H,15-20,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35+,36+/m0/s1
• InChIKey: PRPAEOUZCGBYMM-CLLHQPRTSA-N
• XLogP: 7.00
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91337709) is methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=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-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PRPAEOUZCGBYMM-CLLHQPRTSA-N. The full InChI is InChI=1S/C44H54N8O6/c1-25(2)35(49-41(55)57-5)39(53)51-23-43(15-16-43)19-33(51)37-45-21-31(47-37)29-11-7-27(8-12-29)28-9-13-30(14-10-28)32-22-46-38(48-32)34-20-44(17-18-44)24-52(34)40(54)36(26(3)4)50-42(56)58-6/h7-14,21-22,25-26,33-36H,15-20,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35+,36+/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 790.97 g/mol, XLogP of 7.00, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91337709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).