2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C70H78N12O11 — CID 157345772

About 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 157345772) has the molecular formula C70H78N12O11 and a molecular weight of 1263.47 g/mol. Its IUPAC name is 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 157345772
• Molecular Formula: C70H78N12O11
• Molecular Weight: 1263.47 g/mol
• Exact Mass: 1262.59
• IUPAC Name: 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.Nc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1
• InChI: InChI=1S/C35H38N6O5.C25H23N5O2.C10H17NO4/c1-35(2,3)46-34(45)41-18-5-8-28(41)30(42)20-22-10-15-26-27(19-22)39-31(38-26)23-11-13-25(14-12-23)37-32(43)29-9-6-17-40(29)33(44)24-7-4-16-36-21-24;26-19-9-10-20-21(14-19)29-24(28-20)17-7-5-16(6-8-17)13-23(31)22-4-2-12-30(22)25(32)18-3-1-11-27-15-18;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4,7,10-16,19,21,28-29H,5-6,8-9,17-18,20H2,1-3H3,(H,37,43)(H,38,39);1,3,5-11,14-15,22H,2,4,12-13,26H2,(H,28,29);7H,4-6H2,1-3H3,(H,12,13)/t28-,29-;22-;7-/m001/s1
• InChIKey: BGYHGFLJNHTILY-BPHXKLFFSA-N
• XLogP: 10.47
• TPSA: 309.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.47
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 157345772) is 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.Nc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.

What is the InChIKey of 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BGYHGFLJNHTILY-BPHXKLFFSA-N. The full InChI is InChI=1S/C35H38N6O5.C25H23N5O2.C10H17NO4/c1-35(2,3)46-34(45)41-18-5-8-28(41)30(42)20-22-10-15-26-27(19-22)39-31(38-26)23-11-13-25(14-12-23)37-32(43)29-9-6-17-40(29)33(44)24-7-4-16-36-21-24;26-19-9-10-20-21(14-19)29-24(28-20)17-7-5-16(6-8-17)13-23(31)22-4-2-12-30(22)25(32)18-3-1-11-27-15-18;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4,7,10-16,19,21,28-29H,5-6,8-9,17-18,20H2,1-3H3,(H,37,43)(H,38,39);1,3,5-11,14-15,22H,2,4,12-13,26H2,(H,28,29);7H,4-6H2,1-3H3,(H,12,13)/t28-,29-;22-;7-/m001/s1.

What are the key properties of 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1263.47 g/mol, XLogP of 10.47, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;tert-butyl (2S)-2-[2-[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157345772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).