benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C41H49N7O11S2 — CID 153349476

About benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 153349476) has the molecular formula C41H49N7O11S2 and a molecular weight of 880.01 g/mol. Its IUPAC name is benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• PubChem CID: 153349476
• Molecular Formula: C41H49N7O11S2
• Molecular Weight: 880.01 g/mol
• Exact Mass: 879.29
• IUPAC Name: benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)OC(c4ccccc4)c4ccccc4)(N4CC(CN)OC4=O)S[C@H]23)cs1
• InChI: InChI=1S/C41H49N7O11S2/c1-38(2,3)57-33(51)40(7,8)59-46-27(26-21-60-35(43-26)45-36(53)58-39(4,5)6)30(49)44-28-31(50)47-22-41(61-32(28)47,48-20-25(19-42)55-37(48)54)34(52)56-29(23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,21,25,28-29,32H,19-20,22,42H2,1-8H3,(H,44,49)(H,43,45,53)/b46-27-/t25?,28-,32-,41-/m1/s1
• InChIKey: LAXGECRBVJPXEJ-UQYXRSBVSA-N
• XLogP: 4.54
• TPSA: 230.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.01
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The IUPAC name of benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 153349476) is benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

What is the SMILES notation for benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The canonical SMILES for benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)OC(c4ccccc4)c4ccccc4)(N4CC(CN)OC4=O)S[C@H]23)cs1.

What is the InChIKey of benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is LAXGECRBVJPXEJ-UQYXRSBVSA-N. The full InChI is InChI=1S/C41H49N7O11S2/c1-38(2,3)57-33(51)40(7,8)59-46-27(26-21-60-35(43-26)45-36(53)58-39(4,5)6)30(49)44-28-31(50)47-22-41(61-32(28)47,48-20-25(19-42)55-37(48)54)34(52)56-29(23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,21,25,28-29,32H,19-20,22,42H2,1-8H3,(H,44,49)(H,43,45,53)/b46-27-/t25?,28-,32-,41-/m1/s1.

What are the key properties of benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 880.01 g/mol, XLogP of 4.54, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 153349476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).