[(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate

C39H55N7O11S2 — CID 88534108

About [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate

[(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate (PubChem CID 88534108) has the molecular formula C39H55N7O11S2 and a molecular weight of 862.04 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 88534108
• Molecular Formula: C39H55N7O11S2
• Molecular Weight: 862.04 g/mol
• Exact Mass: 861.34
• IUPAC Name: [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate
• SMILES: CCCCOc1cnc(-c2nc(C(=O)OC[C@H]3NC(=O)[C@H]3NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)C3CSC(NC(=O)OC(C)(C)C)=N3)cs2)cc1OCCCC
• InChI: InChI=1S/C39H55N7O11S2/c1-11-13-15-52-26-17-22(40-18-27(26)53-16-14-12-2)32-42-25(21-58-32)33(49)54-19-23-28(30(47)41-23)44-31(48)29(46-57-39(9,10)34(50)55-37(3,4)5)24-20-59-35(43-24)45-36(51)56-38(6,7)8/h17-18,21,23-24,28H,11-16,19-20H2,1-10H3,(H,41,47)(H,44,48)(H,43,45,51)/b46-29-/t23-,24?,28+/m1/s1
• InChIKey: VJSOFYWTPCDOQC-ZZEPMXEXSA-N
• XLogP: 5.19
• TPSA: 227.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.04
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate (CID 88534108) is [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate is CCCCOc1cnc(-c2nc(C(=O)OC[C@H]3NC(=O)[C@H]3NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)C3CSC(NC(=O)OC(C)(C)C)=N3)cs2)cc1OCCCC.

What is the InChIKey of [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate?

The InChIKey is VJSOFYWTPCDOQC-ZZEPMXEXSA-N. The full InChI is InChI=1S/C39H55N7O11S2/c1-11-13-15-52-26-17-22(40-18-27(26)53-16-14-12-2)32-42-25(21-58-32)33(49)54-19-23-28(30(47)41-23)44-31(48)29(46-57-39(9,10)34(50)55-37(3,4)5)24-20-59-35(43-24)45-36(51)56-38(6,7)8/h17-18,21,23-24,28H,11-16,19-20H2,1-10H3,(H,41,47)(H,44,48)(H,43,45,51)/b46-29-/t23-,24?,28+/m1/s1.

What are the key properties of [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate?

[(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 862.04 g/mol, XLogP of 5.19, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 88534108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).