methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50N8O6 — CID 56960192

About methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56960192) has the molecular formula C44H50N8O6 and a molecular weight of 786.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56960192
• Molecular Formula: C44H50N8O6
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.39
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1cnc(-c2ccc(C#Cc3ccc(-c4ncc([C@@H]5CC6CC6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H50N8O6/c1-23(2)37(49-43(55)57-5)41(53)51-33-17-29(33)19-35(51)31-21-45-39(47-31)27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)40-46-22-32(48-40)36-20-30-18-34(30)52(36)42(54)38(24(3)4)50-44(56)58-6/h9-16,21-24,29-30,33-38H,17-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29?,30?,33?,34?,35-,36-,37-,38-/m0/s1
• InChIKey: DCFYXIKZZRWWQO-CCIONKIZSA-N
• XLogP: 5.95
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56960192) is methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-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-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1cnc(-c2ccc(C#Cc3ccc(-c4ncc([C@@H]5CC6CC6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DCFYXIKZZRWWQO-CCIONKIZSA-N. The full InChI is InChI=1S/C44H50N8O6/c1-23(2)37(49-43(55)57-5)41(53)51-33-17-29(33)19-35(51)31-21-45-39(47-31)27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)40-46-22-32(48-40)36-20-30-18-34(30)52(36)42(54)38(24(3)4)50-44(56)58-6/h9-16,21-24,29-30,33-38H,17-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29?,30?,33?,34?,35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 786.93 g/mol, XLogP of 5.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S)-3-[2-[4-[2-[4-[5-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-5-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56960192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).