methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H50N8O6 — CID 131967582

About methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 131967582) has the molecular formula C45H50N8O6 and a molecular weight of 798.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 131967582
• Molecular Formula: C45H50N8O6
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.39
• IUPAC Name: methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NCC(=O)N1[C@H]2C[C@@]2(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@]7(C)C[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C45H50N8O6/c1-24(2)38(51-43(57)59-6)41(55)53-34(18-45(4)20-36(45)53)40-47-22-32(50-40)30-14-13-28-15-27(11-12-29(28)16-30)25-7-9-26(10-8-25)31-21-46-39(49-31)33-17-44(3)19-35(44)52(33)37(54)23-48-42(56)58-5/h7-16,21-22,24,33-36,38H,17-20,23H2,1-6H3,(H,46,49)(H,47,50)(H,48,56)(H,51,57)/t33-,34-,35-,36-,38-,44+,45+/m0/s1
• InChIKey: PACXVVCDHPGLIG-TVNRAGKESA-N
• XLogP: 7.13
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 131967582) is methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NCC(=O)N1[C@H]2C[C@@]2(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@]7(C)C[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PACXVVCDHPGLIG-TVNRAGKESA-N. The full InChI is InChI=1S/C45H50N8O6/c1-24(2)38(51-43(57)59-6)41(55)53-34(18-45(4)20-36(45)53)40-47-22-32(50-40)30-14-13-28-15-27(11-12-29(28)16-30)25-7-9-26(10-8-25)31-21-46-39(49-31)33-17-44(3)19-35(44)52(33)37(54)23-48-42(56)58-5/h7-16,21-22,24,33-36,38H,17-20,23H2,1-6H3,(H,46,49)(H,47,50)(H,48,56)(H,51,57)/t33-,34-,35-,36-,38-,44+,45+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 798.95 g/mol, XLogP of 7.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1S,3S,5S)-3-[5-[6-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131967582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).