methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C46H53FN8O8 — CID 75992540

About methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 75992540) has the molecular formula C46H53FN8O8 and a molecular weight of 864.98 g/mol. Its IUPAC name is methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 75992540
• Molecular Formula: C46H53FN8O8
• Molecular Weight: 864.98 g/mol
• Exact Mass: 864.40
• IUPAC Name: methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc(-c5nc(C6CC7CC7N6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]c5F)cc4)cc3)[nH]2)CC2CC21)C1CCOCC1
• InChI: InChI=1S/C46H53FN8O8/c1-60-45(58)51-38(28-11-15-62-16-12-28)43(56)54-33-19-30(33)21-35(54)41-48-23-32(49-41)26-7-3-24(4-8-26)25-5-9-27(10-6-25)37-40(47)53-42(50-37)36-22-31-20-34(31)55(36)44(57)39(52-46(59)61-2)29-13-17-63-18-14-29/h3-10,23,28-31,33-36,38-39H,11-22H2,1-2H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)
• InChIKey: XJOPPYXSIDKZDW-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.98
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 75992540) is methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc(-c5nc(C6CC7CC7N6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]c5F)cc4)cc3)[nH]2)CC2CC21)C1CCOCC1.

What is the InChIKey of methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is XJOPPYXSIDKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53FN8O8/c1-60-45(58)51-38(28-11-15-62-16-12-28)43(56)54-33-19-30(33)21-35(54)41-48-23-32(49-41)26-7-3-24(4-8-26)25-5-9-27(10-6-25)37-40(47)53-42(50-37)36-22-31-20-34(31)55(36)44(57)39(52-46(59)61-2)29-13-17-63-18-14-29/h3-10,23,28-31,33-36,38-39H,11-22H2,1-2H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59).

What are the key properties of methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 864.98 g/mol, XLogP of 5.90, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[5-fluoro-4-[4-[4-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 75992540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).