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

C68H76N14O11 — CID 158271674

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

(2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158271674) has the molecular formula C68H76N14O11 and a molecular weight of 1265.44 g/mol. Its IUPAC name is (2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 158271674
• Molecular Formula: C68H76N14O11
• Molecular Weight: 1265.44 g/mol
• Exact Mass: 1264.58
• IUPAC Name: (2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]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)Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1
• InChI: InChI=1S/C34H37N7O5.C24H22N6O2.C10H17NO4/c1-34(2,3)46-33(45)41-18-6-9-28(41)31(43)37-24-14-15-25-26(19-24)39-29(38-25)21-10-12-23(13-11-21)36-30(42)27-8-5-17-40(27)32(44)22-7-4-16-35-20-22;25-17-7-10-19-20(13-17)29-22(28-19)15-5-8-18(9-6-15)27-23(31)21-4-2-12-30(21)24(32)16-3-1-11-26-14-16;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4,7,10-16,19-20,27-28H,5-6,8-9,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,39);1,3,5-11,13-14,21H,2,4,12,25H2,(H,27,31)(H,28,29);7H,4-6H2,1-3H3,(H,12,13)/t27-,28-;21-;7-/m001/s1
• InChIKey: GJCLJJLHWIGKLE-QQKCEYOOSA-N
• XLogP: 10.13
• TPSA: 333.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1265.44
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	7
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 (2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158271674) is (2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]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)Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.

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

The InChIKey is GJCLJJLHWIGKLE-QQKCEYOOSA-N. The full InChI is InChI=1S/C34H37N7O5.C24H22N6O2.C10H17NO4/c1-34(2,3)46-33(45)41-18-6-9-28(41)31(43)37-24-14-15-25-26(19-24)39-29(38-25)21-10-12-23(13-11-21)36-30(42)27-8-5-17-40(27)32(44)22-7-4-16-35-20-22;25-17-7-10-19-20(13-17)29-22(28-19)15-5-8-18(9-6-15)27-23(31)21-4-2-12-30(21)24(32)16-3-1-11-26-14-16;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4,7,10-16,19-20,27-28H,5-6,8-9,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,39);1,3,5-11,13-14,21H,2,4,12,25H2,(H,27,31)(H,28,29);7H,4-6H2,1-3H3,(H,12,13)/t27-,28-;21-;7-/m001/s1.

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

(2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1265.44 g/mol, XLogP of 10.13, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158271674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).