2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide

C38H44F2N8O2 — CID 123415047

About 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide

2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide (PubChem CID 123415047) has the molecular formula C38H44F2N8O2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide
• PubChem CID: 123415047
• Molecular Formula: C38H44F2N8O2
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.36
• IUPAC Name: 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide
• SMILES: C#CC(c1nc2ccc(-c3ccc4c(ccc5[nH]c(C6CCCN6C(=O)C(N)C(C)C)nc54)c3)cc2[nH]1)N(CC(C)(F)F)C(=O)C(N)C(C)C
• InChI: InChI=1S/C38H44F2N8O2/c1-7-29(48(19-38(6,39)40)37(50)32(42)21(4)5)34-43-26-14-11-23(18-28(26)45-34)22-10-13-25-24(17-22)12-15-27-33(25)46-35(44-27)30-9-8-16-47(30)36(49)31(41)20(2)3/h1,10-15,17-18,20-21,29-32H,8-9,16,19,41-42H2,2-6H3,(H,43,45)(H,44,46)
• InChIKey: QCLFXCMQCPTUID-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 150.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide?

The IUPAC name of 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide (CID 123415047) is 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide is C#CC(c1nc2ccc(-c3ccc4c(ccc5[nH]c(C6CCCN6C(=O)C(N)C(C)C)nc54)c3)cc2[nH]1)N(CC(C)(F)F)C(=O)C(N)C(C)C.

What is the InChIKey of 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide?

The InChIKey is QCLFXCMQCPTUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N8O2/c1-7-29(48(19-38(6,39)40)37(50)32(42)21(4)5)34-43-26-14-11-23(18-28(26)45-34)22-10-13-25-24(17-22)12-15-27-33(25)46-35(44-27)30-9-8-16-47(30)36(49)31(41)20(2)3/h1,10-15,17-18,20-21,29-32H,8-9,16,19,41-42H2,2-6H3,(H,43,45)(H,44,46).

What are the key properties of 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide?

2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide has a molecular weight of 682.82 g/mol, XLogP of 6.05, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]prop-2-ynyl]-N-(2,2-difluoropropyl)-3-methylbutanamide is sourced from PubChem (CID 123415047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).