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

C29H37FN4O4 — CID 160755315

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

methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 160755315) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 160755315
• Molecular Formula: C29H37FN4O4
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.28
• IUPAC Name: methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CCc1nocc1C(=O)C[C@H](c1nc2c(F)c(CN3CCC[C@H]3C(=O)OC)ccc2[nH]1)C1CCC(C)CC1
• InChI: InChI=1S/C29H37FN4O4/c1-4-22-21(16-38-33-22)25(35)14-20(18-9-7-17(2)8-10-18)28-31-23-12-11-19(26(30)27(23)32-28)15-34-13-5-6-24(34)29(36)37-3/h11-12,16-18,20,24H,4-10,13-15H2,1-3H3,(H,31,32)/t17?,18?,20-,24-/m0/s1
• InChIKey: RXIRYPIBBFIXJR-UKSWZDHBSA-N
• XLogP: 5.57
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate (CID 160755315) is methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate is CCc1nocc1C(=O)C[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-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is RXIRYPIBBFIXJR-UKSWZDHBSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-4-22-21(16-38-33-22)25(35)14-20(18-9-7-17(2)8-10-18)28-31-23-12-11-19(26(30)27(23)32-28)15-34-13-5-6-24(34)29(36)37-3/h11-12,16-18,20,24H,4-10,13-15H2,1-3H3,(H,31,32)/t17?,18?,20-,24-/m0/s1.

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

methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 160755315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).