N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C45H57F4N9O4 — CID 138622555

About N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 138622555) has the molecular formula C45H57F4N9O4 and a molecular weight of 864.00 g/mol. Its IUPAC name is N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 138622555
• Molecular Formula: C45H57F4N9O4
• Molecular Weight: 864.00 g/mol
• Exact Mass: 863.45
• IUPAC Name: N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(F)CC1Cc1c(-c2nc3cc(F)ccc3n2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C2CCC2)[nH]c2cc(F)ccc12)C1CCC1
• InChI: InChI=1S/C45H57F4N9O4/c1-23(50-3)42(59)54-38(25-7-5-8-25)44(61)56-20-29(48)15-31(56)19-34-33-13-11-27(46)17-35(33)52-40(34)41-53-36-18-28(47)12-14-37(36)58(41)22-32-16-30(49)21-57(32)45(62)39(26-9-6-10-26)55-43(60)24(2)51-4/h11-14,17-18,23-26,29-32,38-39,50-52H,5-10,15-16,19-22H2,1-4H3,(H,54,59)(H,55,60)
• InChIKey: YYWGIHSWOOYYDJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 156.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	864.00
LogP ≤ 5	4.67
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-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 138622555) is N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

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

The canonical SMILES for N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CC(F)CC1Cc1c(-c2nc3cc(F)ccc3n2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C2CCC2)[nH]c2cc(F)ccc12)C1CCC1.

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

The InChIKey is YYWGIHSWOOYYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57F4N9O4/c1-23(50-3)42(59)54-38(25-7-5-8-25)44(61)56-20-29(48)15-31(56)19-34-33-13-11-27(46)17-35(33)52-40(34)41-53-36-18-28(47)12-14-37(36)58(41)22-32-16-30(49)21-57(32)45(62)39(26-9-6-10-26)55-43(60)24(2)51-4/h11-14,17-18,23-26,29-32,38-39,50-52H,5-10,15-16,19-22H2,1-4H3,(H,54,59)(H,55,60).

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

N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 864.00 g/mol, XLogP of 4.67, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 138622555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).