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

C39H44N8O5 — CID 134571104

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

methyl N-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134571104) has the molecular formula C39H44N8O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is methyl N-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-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-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134571104
• Molecular Formula: C39H44N8O5
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.34
• IUPAC Name: methyl N-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2C[C@@H]2C[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5C[C@H]6CC6N5C(=O)C(NC=O)C(C)C)[nH]c4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C39H44N8O5/c1-19(2)33(40-18-48)37(49)46-29-14-23(29)16-31(46)35-41-25-10-8-21(12-27(25)43-35)6-7-22-9-11-26-28(13-22)44-36(42-26)32-17-24-15-30(24)47(32)38(50)34(20(3)4)45-39(51)52-5/h8-13,18-20,23-24,29-34H,14-17H2,1-5H3,(H,40,48)(H,41,43)(H,42,44)(H,45,51)/t23-,24-,29?,30?,31+,32+,33?,34?/m1/s1
• InChIKey: RXOZFOOSKGINDY-CUVNKAQLSA-N
• XLogP: 4.31
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-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-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134571104) is methyl N-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-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-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-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-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2C[C@@H]2C[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5C[C@H]6CC6N5C(=O)C(NC=O)C(C)C)[nH]c4c3)cc2[nH]1)C(C)C.

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

The InChIKey is RXOZFOOSKGINDY-CUVNKAQLSA-N. The full InChI is InChI=1S/C39H44N8O5/c1-19(2)33(40-18-48)37(49)46-29-14-23(29)16-31(46)35-41-25-10-8-21(12-27(25)43-35)6-7-22-9-11-26-28(13-22)44-36(42-26)32-17-24-15-30(24)47(32)38(50)34(20(3)4)45-39(51)52-5/h8-13,18-20,23-24,29-34H,14-17H2,1-5H3,(H,40,48)(H,41,43)(H,42,44)(H,45,51)/t23-,24-,29?,30?,31+,32+,33?,34?/m1/s1.

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

methyl N-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 704.83 g/mol, XLogP of 4.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(3S,5R)-3-[6-[2-[2-[(3S,5R)-2-(2-formamido-3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134571104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).