methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H54N8O6 — CID 134269679

About methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-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-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134269679) has the molecular formula C48H54N8O6 and a molecular weight of 839.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134269679
• Molecular Formula: C48H54N8O6
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.42
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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(-c3ccc4cc(-c5cnc(C6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H54N8O6/c1-26(2)39(53-46(59)61-3)44(57)55-25-48(17-18-48)22-38(55)42-49-23-36(51-42)28-7-5-27(6-8-28)30-11-12-32-20-33(14-13-31(32)19-30)37-24-50-43(52-37)41-34-15-16-35(21-34)56(41)45(58)40(29-9-10-29)54-47(60)62-4/h5-8,11-14,19-20,23-24,26,29,34-35,38-41H,9-10,15-18,21-22,25H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t34-,35+,38-,39-,40-,41?/m0/s1
• InChIKey: GFIJKMTVSKJHQZ-TWCJMWBDSA-N
• XLogP: 7.91
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134269679) is methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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(-c3ccc4cc(-c5cnc(C6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GFIJKMTVSKJHQZ-TWCJMWBDSA-N. The full InChI is InChI=1S/C48H54N8O6/c1-26(2)39(53-46(59)61-3)44(57)55-25-48(17-18-48)22-38(55)42-49-23-36(51-42)28-7-5-27(6-8-28)30-11-12-32-20-33(14-13-31(32)19-30)37-24-50-43(52-37)41-34-15-16-35(21-34)56(41)45(58)40(29-9-10-29)54-47(60)62-4/h5-8,11-14,19-20,23-24,26,29,34-35,38-41H,9-10,15-18,21-22,25H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t34-,35+,38-,39-,40-,41?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-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-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 839.01 g/mol, XLogP of 7.91, 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-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134269679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).