2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

C34H43F2N7O2 — CID 138596068

About 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 138596068) has the molecular formula C34H43F2N7O2 and a molecular weight of 619.76 g/mol. Its IUPAC name is 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 138596068
• Molecular Formula: C34H43F2N7O2
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.34
• IUPAC Name: 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CCC(N)C(=O)N1CCCC1Cc1c(-c2nc3cc(F)ccc3n2CC2CCCN2C(=O)C(N)C(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C34H43F2N7O2/c1-4-26(37)33(44)41-13-5-7-22(41)17-25-24-11-9-20(35)15-27(24)39-31(25)32-40-28-16-21(36)10-12-29(28)43(32)18-23-8-6-14-42(23)34(45)30(38)19(2)3/h9-12,15-16,19,22-23,26,30,39H,4-8,13-14,17-18,37-38H2,1-3H3
• InChIKey: ICUPWCZGYAAOJL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 126.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 138596068) is 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is CCC(N)C(=O)N1CCCC1Cc1c(-c2nc3cc(F)ccc3n2CC2CCCN2C(=O)C(N)C(C)C)[nH]c2cc(F)ccc12.

What is the InChIKey of 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is ICUPWCZGYAAOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2N7O2/c1-4-26(37)33(44)41-13-5-7-22(41)17-25-24-11-9-20(35)15-27(24)39-31(25)32-40-28-16-21(36)10-12-29(28)43(32)18-23-8-6-14-42(23)34(45)30(38)19(2)3/h9-12,15-16,19,22-23,26,30,39H,4-8,13-14,17-18,37-38H2,1-3H3.

What are the key properties of 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 619.76 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 138596068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).