4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide

C33H41N5O5S — CID 10348912

About 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide

4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide (PubChem CID 10348912) has the molecular formula C33H41N5O5S and a molecular weight of 619.79 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
• PubChem CID: 10348912
• Molecular Formula: C33H41N5O5S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.28
• IUPAC Name: 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)NOCc2ccccc2)CCc2ccccc2)CC1
• InChI: InChI=1S/C33H41N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,19,24,30-31,36H,17-18,20-23,25-26H2,1H3,(H,34,39)(H,35,40)/b24-19+/t30-,31-/m0/s1
• InChIKey: IILKBADPBOVSJH-CRYDKGKDSA-N
• XLogP: 3.24
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide (CID 10348912) is 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)NOCc2ccccc2)CCc2ccccc2)CC1.

What is the InChIKey of 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide?

The InChIKey is IILKBADPBOVSJH-CRYDKGKDSA-N. The full InChI is InChI=1S/C33H41N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,19,24,30-31,36H,17-18,20-23,25-26H2,1H3,(H,34,39)(H,35,40)/b24-19+/t30-,31-/m0/s1.

What are the key properties of 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide?

4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide has a molecular weight of 619.79 g/mol, XLogP of 3.24, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10348912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).