[5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate

C37H58N6O7S — CID 173335142

About [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate

[5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate (PubChem CID 173335142) has the molecular formula C37H58N6O7S and a molecular weight of 730.97 g/mol. Its IUPAC name is [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate
• PubChem CID: 173335142
• Molecular Formula: C37H58N6O7S
• Molecular Weight: 730.97 g/mol
• Exact Mass: 730.41
• IUPAC Name: [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate
• SMILES: [H]/N=C(\NC(=O)C(C)(C)CC(C)(C)OC(=O)C1CCCCC1)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(C)(=O)=O)CC1
• InChI: InChI=1S/C37H58N6O7S/c1-36(2,25-37(3,4)50-33(46)28-15-10-7-11-16-28)34(47)40-35(39)41-21-18-27(19-22-41)24-43(51(5,48)49)30(23-26-13-8-6-9-14-26)32(45)42-20-12-17-29(42)31(38)44/h6,8-9,13-14,27-30H,7,10-12,15-25H2,1-5H3,(H2,38,44)(H2,39,40,47)/t29-,30+/m0/s1
• InChIKey: JEPSXUIBPMYVSI-XZWHSSHBSA-N
• XLogP: 3.42
• TPSA: 183.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.97
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate?

The IUPAC name of [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate (CID 173335142) is [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate.

What is the SMILES notation for [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate is [H]/N=C(\NC(=O)C(C)(C)CC(C)(C)OC(=O)C1CCCCC1)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(C)(=O)=O)CC1.

What is the InChIKey of [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate?

The InChIKey is JEPSXUIBPMYVSI-XZWHSSHBSA-N. The full InChI is InChI=1S/C37H58N6O7S/c1-36(2,25-37(3,4)50-33(46)28-15-10-7-11-16-28)34(47)40-35(39)41-21-18-27(19-22-41)24-43(51(5,48)49)30(23-26-13-8-6-9-14-26)32(45)42-20-12-17-29(42)31(38)44/h6,8-9,13-14,27-30H,7,10-12,15-25H2,1-5H3,(H2,38,44)(H2,39,40,47)/t29-,30+/m0/s1.

What are the key properties of [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate?

[5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate has a molecular weight of 730.97 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 173335142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).