methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

C50H46N8O6 — CID 70864696

About methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70864696) has the molecular formula C50H46N8O6 and a molecular weight of 854.97 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 70864696
• Molecular Formula: C50H46N8O6
• Molecular Weight: 854.97 g/mol
• Exact Mass: 854.35
• IUPAC Name: methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1C2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](NC6OCO6)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C50H46N8O6/c1-62-49(61)55-43(29-8-4-2-5-9-29)47(59)57-39-22-33(39)24-41(57)45-51-35-18-16-31(20-37(35)53-45)27-12-14-28(15-13-27)32-17-19-36-38(21-32)54-46(52-36)42-25-34-23-40(34)58(42)48(60)44(56-50-63-26-64-50)30-10-6-3-7-11-30/h2-21,33-34,39-44,50,56H,22-26H2,1H3,(H,51,53)(H,52,54)(H,55,61)/t33-,34-,39?,40-,41+,42+,43-,44-/m1/s1
• InChIKey: HUIIHWFJFXWIKM-HRZKPVKOSA-N
• XLogP: 7.81
• TPSA: 166.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.97
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 70864696) is methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1C2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](NC6OCO6)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is HUIIHWFJFXWIKM-HRZKPVKOSA-N. The full InChI is InChI=1S/C50H46N8O6/c1-62-49(61)55-43(29-8-4-2-5-9-29)47(59)57-39-22-33(39)24-41(57)45-51-35-18-16-31(20-37(35)53-45)27-12-14-28(15-13-27)32-17-19-36-38(21-32)54-46(52-36)42-25-34-23-40(34)58(42)48(60)44(56-50-63-26-64-50)30-10-6-3-7-11-30/h2-21,33-34,39-44,50,56H,22-26H2,1H3,(H,51,53)(H,52,54)(H,55,61)/t33-,34-,39?,40-,41+,42+,43-,44-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 854.97 g/mol, XLogP of 7.81, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70864696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).