methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50N8O7 — CID 59237098

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59237098) has the molecular formula C44H50N8O7 and a molecular weight of 802.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59237098
• Molecular Formula: C44H50N8O7
• Molecular Weight: 802.93 g/mol
• Exact Mass: 802.38
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(Oc3cccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H50N8O7/c1-21(2)37(49-43(55)57-5)41(53)51-33-16-25(33)18-35(51)39-45-29-12-10-24(15-31(29)47-39)23-8-7-9-27(14-23)59-28-11-13-30-32(20-28)48-40(46-30)36-19-26-17-34(26)52(36)42(54)38(22(3)4)50-44(56)58-6/h7-15,20-22,25-26,33-38H,16-19H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t25-,26-,33-,34-,35+,36+,37+,38+/m1/s1
• InChIKey: ADEXGNHUYODPFL-RHHYTDOVSA-N
• XLogP: 6.98
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.93
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59237098) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-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-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(Oc3cccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ADEXGNHUYODPFL-RHHYTDOVSA-N. The full InChI is InChI=1S/C44H50N8O7/c1-21(2)37(49-43(55)57-5)41(53)51-33-16-25(33)18-35(51)39-45-29-12-10-24(15-31(29)47-39)23-8-7-9-27(14-23)59-28-11-13-30-32(20-28)48-40(46-30)36-19-26-17-34(26)52(36)42(54)38(22(3)4)50-44(56)58-6/h7-15,20-22,25-26,33-38H,16-19H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t25-,26-,33-,34-,35+,36+,37+,38+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 802.93 g/mol, XLogP of 6.98, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59237098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).