methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H66N8O6 — CID 144634142

About methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144634142) has the molecular formula C54H66N8O6 and a molecular weight of 923.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144634142
• Molecular Formula: C54H66N8O6
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.51
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCCCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC3C4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C54H66N8O6/c1-30(2)46(59-52(65)67-5)50(63)61-24-10-8-7-9-11-43(61)49-56-40-21-17-35(26-41(40)57-49)36-19-20-37(45-38-18-16-34(38)25-39(36)45)32-12-14-33(15-13-32)42-28-55-48(58-42)44-27-54(22-23-54)29-62(44)51(64)47(31(3)4)60-53(66)68-6/h12-15,17,19-21,26,28,30-31,34,38,43-44,46-47H,7-11,16,18,22-25,27,29H2,1-6H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66)/t34?,38?,43-,44-,46-,47-/m0/s1
• InChIKey: FLTBUVUNGNGBAH-JKVDFIBQSA-N
• XLogP: 9.99
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	9.99
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-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144634142) is methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCCCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC3C4)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FLTBUVUNGNGBAH-JKVDFIBQSA-N. The full InChI is InChI=1S/C54H66N8O6/c1-30(2)46(59-52(65)67-5)50(63)61-24-10-8-7-9-11-43(61)49-56-40-21-17-35(26-41(40)57-49)36-19-20-37(45-38-18-16-34(38)25-39(36)45)32-12-14-33(15-13-32)42-28-55-48(58-42)44-27-54(22-23-54)29-62(44)51(64)47(31(3)4)60-53(66)68-6/h12-15,17,19-21,26,28,30-31,34,38,43-44,46-47H,7-11,16,18,22-25,27,29H2,1-6H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66)/t34?,38?,43-,44-,46-,47-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 923.17 g/mol, XLogP of 9.99, 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-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144634142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).