2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one

C34H41F4N7O2 — CID 138595937

About 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 138595937) has the molecular formula C34H41F4N7O2 and a molecular weight of 655.74 g/mol. Its IUPAC name is 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 138595937
• Molecular Formula: C34H41F4N7O2
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.33
• IUPAC Name: 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CCC(N)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)C(N)C(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C34H41F4N7O2/c1-4-26(39)33(46)43-14-20(37)9-22(43)13-25-24-7-5-18(35)11-27(24)41-31(25)32-42-28-12-19(36)6-8-29(28)45(32)16-23-10-21(38)15-44(23)34(47)30(40)17(2)3/h5-8,11-12,17,20-23,26,30,41H,4,9-10,13-16,39-40H2,1-3H3/t20-,21-,22-,23-,26?,30?/m0/s1
• InChIKey: MDUFILMITVOUTJ-OLALOBJSSA-N
• XLogP: 4.60
• TPSA: 126.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	4.60
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-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one (CID 138595937) is 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one is CCC(N)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)C(N)C(C)C)[nH]c2cc(F)ccc12.

What is the InChIKey of 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is MDUFILMITVOUTJ-OLALOBJSSA-N. The full InChI is InChI=1S/C34H41F4N7O2/c1-4-26(39)33(46)43-14-20(37)9-22(43)13-25-24-7-5-18(35)11-27(24)41-31(25)32-42-28-12-19(36)6-8-29(28)45(32)16-23-10-21(38)15-44(23)34(47)30(40)17(2)3/h5-8,11-12,17,20-23,26,30,41H,4,9-10,13-16,39-40H2,1-3H3/t20-,21-,22-,23-,26?,30?/m0/s1.

What are the key properties of 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one?

2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 655.74 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 138595937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).