N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

C₄₅H₆₁F₂N₇O₄ — CID 157437978

About N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 157437978) has the molecular formula C₄₅H₆₁F₂N₇O₄ and a molecular weight of 802.02 g/mol. Its IUPAC name is N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 157437978
• Molecular Formula: C₄₅H₆₁F₂N₇O₄
• Molecular Weight: 802.02 g/mol
• Exact Mass: 801.48
• IUPAC Name: N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CCCC(CC(=O)C(C)NC)C(=O)N1CCCC1Cc1c(-c2nc3cc(F)ccc3n2CC2CCCN2C(=O)C(NC(=O)C(C)CC)C(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C45H61F2N7O4/c1-8-12-29(21-39(55)28(6)48-7)44(57)52-19-10-13-32(52)24-35-34-17-15-30(46)22-36(34)49-41(35)42-50-37-23-31(47)16-18-38(37)54(42)25-33-14-11-20-53(33)45(58)40(26(3)4)51-43(56)27(5)9-2/h15-18,22-23,26-29,32-33,40,48-49H,8-14,19-21,24-25H2,1-7H3,(H,51,56)
• InChIKey: USYLBVXBBQDNHE-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 132.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.02
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The IUPAC name of N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 157437978) is N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

What is the SMILES notation for N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The canonical SMILES for N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is CCCC(CC(=O)C(C)NC)C(=O)N1CCCC1Cc1c(-c2nc3cc(F)ccc3n2CC2CCCN2C(=O)C(NC(=O)C(C)CC)C(C)C)[nH]c2cc(F)ccc12.

What is the InChIKey of N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The InChIKey is USYLBVXBBQDNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61F2N7O4/c1-8-12-29(21-39(55)28(6)48-7)44(57)52-19-10-13-32(52)24-35-34-17-15-30(46)22-36(34)49-41(35)42-50-37-23-31(47)16-18-38(37)54(42)25-33-14-11-20-53(33)45(58)40(26(3)4)51-43(56)27(5)9-2/h15-18,22-23,26-29,32-33,40,48-49H,8-14,19-21,24-25H2,1-7H3,(H,51,56).

What are the key properties of N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 802.02 g/mol, XLogP of 7.16, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 157437978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157437978 — identifiers, structure, computed properties (public domain)

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