methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H57N9O6 — CID 163798990

About methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163798990) has the molecular formula C49H57N9O6 and a molecular weight of 868.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163798990
• Molecular Formula: C49H57N9O6
• Molecular Weight: 868.05 g/mol
• Exact Mass: 867.44
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-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(C2=CC34C=CC(c5ccc(-c6cnc([C@@H]7C[C@H](C#N)CN7C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]6)cc5)=CC3C4C=C2)[nH]1)C(C)C
• InChI: InChI=1S/C49H57N9O6/c1-27(2)39(55-45(61)63-6)43(59)58-26-48(16-17-48)21-38(58)42-52-24-36(54-42)32-12-13-33-34-19-31(14-15-49(33,34)20-32)29-8-10-30(11-9-29)35-23-51-41(53-35)37-18-28(22-50)25-57(37)44(60)40(47(3,4)5)56-46(62)64-7/h8-15,19-20,23-24,27-28,33-34,37-40H,16-18,21,25-26H2,1-7H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t28-,33?,34?,37+,38+,39+,40-,49?/m1/s1
• InChIKey: NDIFTGGFAOAOBM-SEHNGKEDSA-N
• XLogP: 7.26
• TPSA: 198.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.05
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163798990) is methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-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-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-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(C2=CC34C=CC(c5ccc(-c6cnc([C@@H]7C[C@H](C#N)CN7C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]6)cc5)=CC3C4C=C2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NDIFTGGFAOAOBM-SEHNGKEDSA-N. The full InChI is InChI=1S/C49H57N9O6/c1-27(2)39(55-45(61)63-6)43(59)58-26-48(16-17-48)21-38(58)42-52-24-36(54-42)32-12-13-33-34-19-31(14-15-49(33,34)20-32)29-8-10-30(11-9-29)35-23-51-41(53-35)37-18-28(22-50)25-57(37)44(60)40(47(3,4)5)56-46(62)64-7/h8-15,19-20,23-24,27-28,33-34,37-40H,16-18,21,25-26H2,1-7H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t28-,33?,34?,37+,38+,39+,40-,49?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 868.05 g/mol, XLogP of 7.26, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[9-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[5.4.0.01,6]undeca-2,4,8,10-tetraenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163798990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).