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

C34H54N6O7S — CID 173335052

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

[5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate (PubChem CID 173335052) has the molecular formula C34H54N6O7S and a molecular weight of 690.91 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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate.

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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 173335052
• Molecular Formula: C34H54N6O7S
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.38
• IUPAC Name: [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate
• SMILES: [H]/N=C(\NC(=O)C(C)(C)CC(C)OC(=O)C(C)(C)C)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(C)(=O)=O)CC1
• InChI: InChI=1S/C34H54N6O7S/c1-23(47-31(44)33(2,3)4)21-34(5,6)30(43)37-32(36)38-18-15-25(16-19-38)22-40(48(7,45)46)27(20-24-12-9-8-10-13-24)29(42)39-17-11-14-26(39)28(35)41/h8-10,12-13,23,25-27H,11,14-22H2,1-7H3,(H2,35,41)(H2,36,37,43)/t23?,26-,27+/m0/s1
• InChIKey: DCPDTUYLNLMCPO-AUHZSHLXSA-N
• XLogP: 2.49
• TPSA: 183.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	2.49
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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate?

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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate (CID 173335052) is [5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate.

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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate?

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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate is [H]/N=C(\NC(=O)C(C)(C)CC(C)OC(=O)C(C)(C)C)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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate?

The InChIKey is DCPDTUYLNLMCPO-AUHZSHLXSA-N. The full InChI is InChI=1S/C34H54N6O7S/c1-23(47-31(44)33(2,3)4)21-34(5,6)30(43)37-32(36)38-18-15-25(16-19-38)22-40(48(7,45)46)27(20-24-12-9-8-10-13-24)29(42)39-17-11-14-26(39)28(35)41/h8-10,12-13,23,25-27H,11,14-22H2,1-7H3,(H2,35,41)(H2,36,37,43)/t23?,26-,27+/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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate?

[5-[[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidine-1-carboximidoyl]amino]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 690.91 g/mol, XLogP of 2.49, 12 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]-4,4-dimethyl-5-oxopentan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 173335052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).