(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide

C121H138N28O9 — CID 160600685

About (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide

(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide (PubChem CID 160600685) has the molecular formula C121H138N28O9 and a molecular weight of 2128.62 g/mol. Its IUPAC name is (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide
• PubChem CID: 160600685
• Molecular Formula: C121H138N28O9
• Molecular Weight: 2128.62 g/mol
• Exact Mass: 2127.12
• IUPAC Name: (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide
• SMILES: CCN(C)[C@H](C)C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1.C[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1)C(C)(C)C.C[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1)[C@](C)(O)c1ccccc1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)N(C)C)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3cccnc3)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)[C@@H](C)[C@](C)(O)c3ccccn3)n(C3CCC3)c2c1
• InChI: InChI=1S/C23H24N4O2.C22H23N5O2.C21H21N5O2.C19H24N4O.2C18H23N5O/c1-15(23(2,29)17-7-4-3-5-8-17)21(28)26-22-25-19-12-11-16(14-24)13-20(19)27(22)18-9-6-10-18;1-14(22(2,29)19-9-4-5-12-24-19)20(28)26-21-25-17-11-10-15(23-3)13-18(17)27(21)16-7-6-8-16;1-21(28,14-5-4-10-23-13-14)12-19(27)25-20-24-17-9-8-15(22-2)11-18(17)26(20)16-6-3-7-16;1-12(19(2,3)4)17(24)22-18-21-15-9-8-13(11-20)10-16(15)23(18)14-6-5-7-14;1-12(22(3)4)10-17(24)21-18-20-15-9-8-13(19-2)11-16(15)23(18)14-6-5-7-14;1-4-22(3)12(2)17(24)21-18-20-15-9-8-13(11-19)10-16(15)23(18)14-6-5-7-14/h3-5,7-8,11-13,15,18,29H,6,9-10H2,1-2H3,(H,25,26,28);4-5,9-14,16,29H,6-8H2,1-2H3,(H,25,26,28);4-5,8-11,13,16,28H,3,6-7,12H2,1H3,(H,24,25,27);8-10,12,14H,5-7H2,1-4H3,(H,21,22,24);8-9,11-12,14H,5-7,10H2,1,3-4H3,(H,20,21,24);8-10,12,14H,4-7H2,1-3H3,(H,20,21,24)/t15-,23+;14-,22+;21-;12-;;12-/m1101.1/s1
• InChIKey: REFOXWPSJILMBG-WNBCTNONSA-N
• XLogP: 23.00
• TPSA: 458.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2128.62
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide?

The IUPAC name of (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide (CID 160600685) is (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide.

What is the SMILES notation for (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide?

The canonical SMILES for (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide is CCN(C)[C@H](C)C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1.C[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1)C(C)(C)C.C[C@H](C(=O)Nc1nc2ccc(C#N)cc2n1C1CCC1)[C@](C)(O)c1ccccc1.[C-]#[N+]c1ccc2nc(NC(=O)CC(C)N(C)C)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)C[C@](C)(O)c3cccnc3)n(C3CCC3)c2c1.[C-]#[N+]c1ccc2nc(NC(=O)[C@@H](C)[C@](C)(O)c3ccccn3)n(C3CCC3)c2c1.

What is the InChIKey of (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide?

The InChIKey is REFOXWPSJILMBG-WNBCTNONSA-N. The full InChI is InChI=1S/C23H24N4O2.C22H23N5O2.C21H21N5O2.C19H24N4O.2C18H23N5O/c1-15(23(2,29)17-7-4-3-5-8-17)21(28)26-22-25-19-12-11-16(14-24)13-20(19)27(22)18-9-6-10-18;1-14(22(2,29)19-9-4-5-12-24-19)20(28)26-21-25-17-11-10-15(23-3)13-18(17)27(21)16-7-6-8-16;1-21(28,14-5-4-10-23-13-14)12-19(27)25-20-24-17-9-8-15(22-2)11-18(17)26(20)16-6-3-7-16;1-12(19(2,3)4)17(24)22-18-21-15-9-8-13(11-20)10-16(15)23(18)14-6-5-7-14;1-12(22(3)4)10-17(24)21-18-20-15-9-8-13(19-2)11-16(15)23(18)14-6-5-7-14;1-4-22(3)12(2)17(24)21-18-20-15-9-8-13(11-19)10-16(15)23(18)14-6-5-7-14/h3-5,7-8,11-13,15,18,29H,6,9-10H2,1-2H3,(H,25,26,28);4-5,9-14,16,29H,6-8H2,1-2H3,(H,25,26,28);4-5,8-11,13,16,28H,3,6-7,12H2,1H3,(H,24,25,27);8-10,12,14H,5-7H2,1-4H3,(H,21,22,24);8-9,11-12,14H,5-7,10H2,1,3-4H3,(H,20,21,24);8-10,12,14H,4-7H2,1-3H3,(H,20,21,24)/t15-,23+;14-,22+;21-;12-;;12-/m1101.1/s1.

What are the key properties of (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide?

(2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide has a molecular weight of 2128.62 g/mol, XLogP of 23.00, 28 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-[ethyl(methyl)amino]propanamide;(2S,3S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-2-methyl-3-phenylbutanamide;(2S)-N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide;N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-(dimethylamino)butanamide;(2S,3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-2-methyl-3-pyridin-2-ylbutanamide;(3S)-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxy-3-pyridin-3-ylbutanamide is sourced from PubChem (CID 160600685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).