[4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate

C29H38N4O4S — CID 140512456

About [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate

[4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate (PubChem CID 140512456) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate
• PubChem CID: 140512456
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate
• SMILES: Cc1ccc2c(c1)nc(C)n2C1CCN(C[C@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC1OS(C)(=O)=O
• InChI: InChI=1S/C29H38N4O4S/c1-18(2)29(34)31-24-8-7-22-13-21(14-23(22)15-24)16-32-11-10-27(28(17-32)37-38(5,35)36)33-20(4)30-25-12-19(3)6-9-26(25)33/h6-9,12,15,18,21,27-28H,10-11,13-14,16-17H2,1-5H3,(H,31,34)/t21-,27?,28?/m0/s1
• InChIKey: CODBRGJKAASDBC-KXJCJMOQSA-N
• XLogP: 4.25
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate?

The IUPAC name of [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate (CID 140512456) is [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate.

What is the SMILES notation for [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate?

The canonical SMILES for [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate is Cc1ccc2c(c1)nc(C)n2C1CCN(C[C@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC1OS(C)(=O)=O.

What is the InChIKey of [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate?

The InChIKey is CODBRGJKAASDBC-KXJCJMOQSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-18(2)29(34)31-24-8-7-22-13-21(14-23(22)15-24)16-32-11-10-27(28(17-32)37-38(5,35)36)33-20(4)30-25-12-19(3)6-9-26(25)33/h6-9,12,15,18,21,27-28H,10-11,13-14,16-17H2,1-5H3,(H,31,34)/t21-,27?,28?/m0/s1.

What are the key properties of [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate?

[4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate has a molecular weight of 538.71 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate is sourced from PubChem (CID 140512456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).