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

C52H60N8O8 — CID 87431416

About methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 87431416) has the molecular formula C52H60N8O8 and a molecular weight of 925.10 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 87431416
• Molecular Formula: C52H60N8O8
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.45
• IUPAC Name: methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C52H60N8O8/c1-65-50(63)57-43(32-13-19-67-20-14-32)48(61)59-29-52(17-18-52)26-42(59)46-53-28-41(55-46)37-10-9-35-23-34(7-8-36(35)24-37)30-3-5-31(6-4-30)40-27-54-47(56-40)45-38-11-12-39(25-38)60(45)49(62)44(58-51(64)66-2)33-15-21-68-22-16-33/h3-10,23-24,27-28,32-33,38-39,42-45H,11-22,25-26,29H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t38?,39?,42-,43-,44-,45?/m0/s1
• InChIKey: JOXNJNQDLSKJMV-WCJHPARFSA-N
• XLogP: 7.70
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.10
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 87431416) is methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCOCC1.

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

The InChIKey is JOXNJNQDLSKJMV-WCJHPARFSA-N. The full InChI is InChI=1S/C52H60N8O8/c1-65-50(63)57-43(32-13-19-67-20-14-32)48(61)59-29-52(17-18-52)26-42(59)46-53-28-41(55-46)37-10-9-35-23-34(7-8-36(35)24-37)30-3-5-31(6-4-30)40-27-54-47(56-40)45-38-11-12-39(25-38)60(45)49(62)44(58-51(64)66-2)33-15-21-68-22-16-33/h3-10,23-24,27-28,32-33,38-39,42-45H,11-22,25-26,29H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t38?,39?,42-,43-,44-,45?/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 925.10 g/mol, XLogP of 7.70, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 87431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).