benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C48H50N5O10S+ — CID 173319268

About benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173319268) has the molecular formula C48H50N5O10S+ and a molecular weight of 889.02 g/mol. Its IUPAC name is benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173319268
• Molecular Formula: C48H50N5O10S+
• Molecular Weight: 889.02 g/mol
• Exact Mass: 888.33
• IUPAC Name: benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(c4ccc[n+](CC(=O)Nc5ccc(OC(=O)OC(C)(C)C)cc5)c4)C3=O)CSC12
• InChI: InChI=1S/C48H49N5O10S/c1-47(2,3)62-45(58)50-38-42(56)53-39(44(57)61-40(30-14-9-7-10-15-30)31-16-11-8-12-17-31)33(29-64-43(38)53)26-32-23-25-52(41(32)55)35-18-13-24-51(27-35)28-37(54)49-34-19-21-36(22-20-34)60-46(59)63-48(4,5)6/h7-22,24,26-27,38,40,43H,23,25,28-29H2,1-6H3,(H-,49,50,54,58)/p+1
• InChIKey: BIMSPLSHJCBKOF-UHFFFAOYSA-O
• XLogP: 6.99
• TPSA: 173.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.02
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173319268) is benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(c4ccc[n+](CC(=O)Nc5ccc(OC(=O)OC(C)(C)C)cc5)c4)C3=O)CSC12.

What is the InChIKey of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BIMSPLSHJCBKOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H49N5O10S/c1-47(2,3)62-45(58)50-38-42(56)53-39(44(57)61-40(30-14-9-7-10-15-30)31-16-11-8-12-17-31)33(29-64-43(38)53)26-32-23-25-52(41(32)55)35-18-13-24-51(27-35)28-37(54)49-34-19-21-36(22-20-34)60-46(59)63-48(4,5)6/h7-22,24,26-27,38,40,43H,23,25,28-29H2,1-6H3,(H-,49,50,54,58)/p+1.

What are the key properties of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 889.02 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173319268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).