methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate

C28H36FN5O4 — CID 142620698

About methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 142620698) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 142620698
• Molecular Formula: C28H36FN5O4
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.28
• IUPAC Name: methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CCc1nocc1C(=O)N[C@H](c1nc2c(F)c(CN3CCC[C@H]3C(=O)OC)ccc2[nH]1)C1CCC(C)CC1
• InChI: InChI=1S/C28H36FN5O4/c1-4-20-19(15-38-33-20)27(35)32-24(17-9-7-16(2)8-10-17)26-30-21-12-11-18(23(29)25(21)31-26)14-34-13-5-6-22(34)28(36)37-3/h11-12,15-17,22,24H,4-10,13-14H2,1-3H3,(H,30,31)(H,32,35)/t16?,17?,22-,24-/m0/s1
• InChIKey: UIZCAZDXBHSMAS-NUDQOGQTSA-N
• XLogP: 4.69
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate (CID 142620698) is methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate is CCc1nocc1C(=O)N[C@H](c1nc2c(F)c(CN3CCC[C@H]3C(=O)OC)ccc2[nH]1)C1CCC(C)CC1.

What is the InChIKey of methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is UIZCAZDXBHSMAS-NUDQOGQTSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-4-20-19(15-38-33-20)27(35)32-24(17-9-7-16(2)8-10-17)26-30-21-12-11-18(23(29)25(21)31-26)14-34-13-5-6-22(34)28(36)37-3/h11-12,15-17,22,24H,4-10,13-14H2,1-3H3,(H,30,31)(H,32,35)/t16?,17?,22-,24-/m0/s1.

What are the key properties of methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[2-[(S)-[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142620698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).