methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H28N4O7S3 — CID 138458078

About methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 138458078) has the molecular formula C27H28N4O7S3 and a molecular weight of 616.74 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 138458078
• Molecular Formula: C27H28N4O7S3
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.11
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: COOS(=O)(=O)Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)c2csc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C27H28N4O7S3/c1-36-27(33)30-22(16-18-7-4-3-5-8-18)25(32)28-21(23-17-40-26(29-23)24-9-6-14-39-24)15-19-10-12-20(13-11-19)31-41(34,35)38-37-2/h3-14,17,21-22,31H,15-16H2,1-2H3,(H,28,32)(H,30,33)/t21-,22-/m0/s1
• InChIKey: OTBGDYJPHQBTAM-VXKWHMMOSA-N
• XLogP: 4.47
• TPSA: 144.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 138458078) is methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is COOS(=O)(=O)Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)c2csc(-c3cccs3)n2)cc1.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is OTBGDYJPHQBTAM-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H28N4O7S3/c1-36-27(33)30-22(16-18-7-4-3-5-8-18)25(32)28-21(23-17-40-26(29-23)24-9-6-14-39-24)15-19-10-12-20(13-11-19)31-41(34,35)38-37-2/h3-14,17,21-22,31H,15-16H2,1-2H3,(H,28,32)(H,30,33)/t21-,22-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 616.74 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 138458078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).