methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate

C27H33N5O8S2 — CID 90775407

About methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate

methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate (PubChem CID 90775407) has the molecular formula C27H33N5O8S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate
• PubChem CID: 90775407
• Molecular Formula: C27H33N5O8S2
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.18
• IUPAC Name: methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)N1CCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)C[C@@H]1C
• InChI: InChI=1S/C27H33N5O8S2/c1-17-14-31(10-11-32(17)25(34)26(35)38-2)15-20-13-28-27(41-20)29-24(33)23(30-40-19-9-12-39-16-19)18-3-5-21(6-4-18)42(36,37)22-7-8-22/h3-6,13,17,19,22H,7-12,14-16H2,1-2H3,(H,28,29,33)/t17-,19+/m0/s1
• InChIKey: UIZJTJDHRPVOQU-PKOBYXMFSA-N
• XLogP: 1.43
• TPSA: 156.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate (CID 90775407) is methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1CCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)C[C@@H]1C.

What is the InChIKey of methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate?

The InChIKey is UIZJTJDHRPVOQU-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H33N5O8S2/c1-17-14-31(10-11-32(17)25(34)26(35)38-2)15-20-13-28-27(41-20)29-24(33)23(30-40-19-9-12-39-16-19)18-3-5-21(6-4-18)42(36,37)22-7-8-22/h3-6,13,17,19,22H,7-12,14-16H2,1-2H3,(H,28,29,33)/t17-,19+/m0/s1.

What are the key properties of methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate?

methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate has a molecular weight of 619.72 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 90775407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).