methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate

C44H53N9O6 — CID 129022291

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129022291) has the molecular formula C44H53N9O6 and a molecular weight of 803.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129022291
• Molecular Formula: C44H53N9O6
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.41
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CC6CC6N5C(=O)[C@@H](NC(OC)OC)C(C)C)nc4C#N)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H53N9O6/c1-22(2)36(50-43(56)57-5)41(54)52-32-16-28(32)18-34(52)39-46-21-31(48-39)26-12-8-24(9-13-26)25-10-14-27(15-11-25)38-30(20-45)47-40(49-38)35-19-29-17-33(29)53(35)42(55)37(23(3)4)51-44(58-6)59-7/h8-15,21-23,28-29,32-37,44,51H,16-19H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)/t28-,29?,32-,33?,34+,35+,36+,37+/m1/s1
• InChIKey: RDHHFPZVRMDGFX-GUPYJNKPSA-N
• XLogP: 5.90
• TPSA: 190.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129022291) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CC6CC6N5C(=O)[C@@H](NC(OC)OC)C(C)C)nc4C#N)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RDHHFPZVRMDGFX-GUPYJNKPSA-N. The full InChI is InChI=1S/C44H53N9O6/c1-22(2)36(50-43(56)57-5)41(54)52-32-16-28(32)18-34(52)39-46-21-31(48-39)26-12-8-24(9-13-26)25-10-14-27(15-11-25)38-30(20-45)47-40(49-38)35-19-29-17-33(29)53(35)42(55)37(23(3)4)51-44(58-6)59-7/h8-15,21-23,28-29,32-37,44,51H,16-19H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)/t28-,29?,32-,33?,34+,35+,36+,37+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 803.97 g/mol, XLogP of 5.90, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129022291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).