(4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C48H55Cl2N5O11S2Si — CID 59731739

About (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 59731739) has the molecular formula C48H55Cl2N5O11S2Si and a molecular weight of 1041.12 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 59731739
• Molecular Formula: C48H55Cl2N5O11S2Si
• Molecular Weight: 1041.12 g/mol
• Exact Mass: 1039.25
• IUPAC Name: (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CCl)CSC3C(NC(=O)/C(=N\O[C@H](CO[Si](C)(C)C(C)(C)C)C(=O)OC(c4ccccc4)c4ccccc4)c4nc(NC(=O)OC(C)(C)C)sc4Cl)C(=O)N23)cc1
• InChI: InChI=1S/C48H55Cl2N5O11S2Si/c1-47(2,3)65-46(60)53-45-52-34(39(50)68-45)35(40(56)51-36-41(57)55-37(31(24-49)27-67-42(36)55)44(59)62-25-28-20-22-32(61-7)23-21-28)54-66-33(26-63-69(8,9)48(4,5)6)43(58)64-38(29-16-12-10-13-17-29)30-18-14-11-15-19-30/h10-23,33,36,38,42H,24-27H2,1-9H3,(H,51,56)(H,52,53,60)/b54-35-/t33-,36?,42?/m1/s1
• InChIKey: HFUMMTNSRUSTTJ-UMZDXJNXSA-N
• XLogP: 9.23
• TPSA: 193.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.12
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 59731739) is (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CCl)CSC3C(NC(=O)/C(=N\O[C@H](CO[Si](C)(C)C(C)(C)C)C(=O)OC(c4ccccc4)c4ccccc4)c4nc(NC(=O)OC(C)(C)C)sc4Cl)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HFUMMTNSRUSTTJ-UMZDXJNXSA-N. The full InChI is InChI=1S/C48H55Cl2N5O11S2Si/c1-47(2,3)65-46(60)53-45-52-34(39(50)68-45)35(40(56)51-36-41(57)55-37(31(24-49)27-67-42(36)55)44(59)62-25-28-20-22-32(61-7)23-21-28)54-66-33(26-63-69(8,9)48(4,5)6)43(58)64-38(29-16-12-10-13-17-29)30-18-14-11-15-19-30/h10-23,33,36,38,42H,24-27H2,1-9H3,(H,51,56)(H,52,53,60)/b54-35-/t33-,36?,42?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1041.12 g/mol, XLogP of 9.23, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 59731739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).