N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide

C44H59F4N9O4 — CID 138622522

About N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide

N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide (PubChem CID 138622522) has the molecular formula C44H59F4N9O4 and a molecular weight of 854.01 g/mol. Its IUPAC name is N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 138622522
• Molecular Formula: C44H59F4N9O4
• Molecular Weight: 854.01 g/mol
• Exact Mass: 853.46
• IUPAC Name: N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
• SMILES: CCCC(NC(=O)C(C)NC)C(=O)N1CC(F)CC1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C(C)(C)C)nc2cc(F)ccc21
• InChI: InChI=1S/C44H59F4N9O4/c1-9-10-33(53-40(58)23(2)49-7)42(60)56-21-28(48)16-30(56)22-57-36-14-12-26(46)18-35(36)52-39(57)37-32(31-13-11-25(45)17-34(31)51-37)19-29-15-27(47)20-55(29)43(61)38(44(4,5)6)54-41(59)24(3)50-8/h11-14,17-18,23-24,27-30,33,38,49-51H,9-10,15-16,19-22H2,1-8H3,(H,53,58)(H,54,59)
• InChIKey: LOBKPCJLYIHZQS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 156.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	854.01
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide (CID 138622522) is N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide is CCCC(NC(=O)C(C)NC)C(=O)N1CC(F)CC1Cn1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C(C)(C)C)nc2cc(F)ccc21.

What is the InChIKey of N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?

The InChIKey is LOBKPCJLYIHZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59F4N9O4/c1-9-10-33(53-40(58)23(2)49-7)42(60)56-21-28(48)16-30(56)22-57-36-14-12-26(46)18-35(36)52-39(57)37-32(31-13-11-25(45)17-34(31)51-37)19-29-15-27(47)20-55(29)43(61)38(44(4,5)6)54-41(59)24(3)50-8/h11-14,17-18,23-24,27-30,33,38,49-51H,9-10,15-16,19-22H2,1-8H3,(H,53,58)(H,54,59).

What are the key properties of N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?

N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide has a molecular weight of 854.01 g/mol, XLogP of 4.91, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 138622522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).