methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C51H56N8O7 — CID 134270035

About methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 134270035) has the molecular formula C51H56N8O7 and a molecular weight of 893.06 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 134270035
• Molecular Formula: C51H56N8O7
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.43
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C1CCOCC1)C(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C51H56N8O7/c1-64-50(62)56-43(32-7-4-3-5-8-32)48(60)58-22-6-9-42(58)46-52-29-41(54-46)37-17-16-35-25-34(14-15-36(35)26-37)30-10-12-31(13-11-30)40-28-53-47(55-40)45-38-18-19-39(27-38)59(45)49(61)44(57-51(63)65-2)33-20-23-66-24-21-33/h3-5,7-8,10-17,25-26,28-29,33,38-39,42-45,49,61H,6,9,18-24,27H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t38-,39+,42-,43+,44-,45-,49?/m0/s1
• InChIKey: NWWBPZYBELTUDD-SRCAXQGDSA-N
• XLogP: 8.04
• TPSA: 187.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.06
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 134270035) is methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C1CCOCC1)C(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is NWWBPZYBELTUDD-SRCAXQGDSA-N. The full InChI is InChI=1S/C51H56N8O7/c1-64-50(62)56-43(32-7-4-3-5-8-32)48(60)58-22-6-9-42(58)46-52-29-41(54-46)37-17-16-35-25-34(14-15-36(35)26-37)30-10-12-31(13-11-30)40-28-53-47(55-40)45-38-18-19-39(27-38)59(45)49(61)44(57-51(63)65-2)33-20-23-66-24-21-33/h3-5,7-8,10-17,25-26,28-29,33,38-39,42-45,49,61H,6,9,18-24,27H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t38-,39+,42-,43+,44-,45-,49?/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 893.06 g/mol, XLogP of 8.04, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-2-(oxan-4-yl)ethyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134270035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).