tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C44H49N7O6 — CID 122420801

About tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 122420801) has the molecular formula C44H49N7O6 and a molecular weight of 771.92 g/mol. Its IUPAC name is tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 122420801
• Molecular Formula: C44H49N7O6
• Molecular Weight: 771.92 g/mol
• Exact Mass: 771.37
• IUPAC Name: tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5c4)ccc3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C44H49N7O6/c1-44(2,3)57-43(54)51-35-19-30(35)21-37(51)40-46-31-10-9-27(17-32(31)47-40)25-5-6-26-16-28(8-7-24(26)15-25)33-22-45-39(48-33)36-20-29-18-34(29)50(36)41(52)38(49-42(53)55-4)23-11-13-56-14-12-23/h5-10,15-17,22-23,29-30,34-38H,11-14,18-21H2,1-4H3,(H,45,48)(H,46,47)(H,49,53)/t29-,30?,34-,35?,36+,37?,38+/m1/s1
• InChIKey: SPAUVMUPMYYZDP-MMEDTEESSA-N
• XLogP: 7.66
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.92
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 122420801) is tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5c4)ccc3c2)[nH]1)C1CCOCC1.

What is the InChIKey of tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is SPAUVMUPMYYZDP-MMEDTEESSA-N. The full InChI is InChI=1S/C44H49N7O6/c1-44(2,3)57-43(54)51-35-19-30(35)21-37(51)40-46-31-10-9-27(17-32(31)47-40)25-5-6-26-16-28(8-7-24(26)15-25)33-22-45-39(48-33)36-20-29-18-34(29)50(36)41(52)38(49-42(53)55-4)23-11-13-56-14-12-23/h5-10,15-17,22-23,29-30,34-38H,11-14,18-21H2,1-4H3,(H,45,48)(H,46,47)(H,49,53)/t29-,30?,34-,35?,36+,37?,38+/m1/s1.

What are the key properties of tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 771.92 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 122420801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).