(2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate

C88H95N11O16 — CID 161114971

About (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 161114971) has the molecular formula C88H95N11O16 and a molecular weight of 1562.79 g/mol. Its IUPAC name is (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 161114971
• Molecular Formula: C88H95N11O16
• Molecular Weight: 1562.79 g/mol
• Exact Mass: 1561.70
• IUPAC Name: (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)(OC(=O)CCCNC(=O)OC[C@]1(C)CC2/C(=C\c3cc(C(=O)NCCNC(=O)OC(C)(C)c4ccc(-c5ccccc5)cc4)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1.C[C@@]1(COC(=O)NCC[NH3+])CC2/C(=C\c3cc(C(=O)NCCN)ccn3)C(=O)N2[C@H]1C(=O)[O-]
• InChI: InChI=1S/C67H67N5O10.C21H28N6O6/c1-65(2,52-32-28-47(29-33-52)45-19-10-6-11-20-45)81-57(73)27-18-37-70-63(77)79-44-67(5)43-56-55(61(75)72(56)59(67)62(76)80-58(49-23-14-8-15-24-49)50-25-16-9-17-26-50)42-54-41-51(36-38-68-54)60(74)69-39-40-71-64(78)82-66(3,4)53-34-30-48(31-35-53)46-21-12-7-13-22-46;1-21(11-33-20(32)26-7-4-23)10-15-14(18(29)27(15)16(21)19(30)31)9-13-8-12(2-5-24-13)17(28)25-6-3-22/h6-17,19-26,28-36,38,41-42,56,58-59H,18,27,37,39-40,43-44H2,1-5H3,(H,69,74)(H,70,77)(H,71,78);2,5,8-9,15-16H,3-4,6-7,10-11,22-23H2,1H3,(H,25,28)(H,26,32)(H,30,31)/b55-42+;14-9+/t56?,59-,67-;15?,16-,21-/m00/s1
• InChIKey: UKERNMYPWGCCED-HSCUKRHWSA-N
• XLogP: 8.36
• TPSA: 385.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1562.79
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 161114971) is (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(OC(=O)CCCNC(=O)OC[C@]1(C)CC2/C(=C\c3cc(C(=O)NCCNC(=O)OC(C)(C)c4ccc(-c5ccccc5)cc4)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1.C[C@@]1(COC(=O)NCC[NH3+])CC2/C(=C\c3cc(C(=O)NCCN)ccn3)C(=O)N2[C@H]1C(=O)[O-].

What is the InChIKey of (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UKERNMYPWGCCED-HSCUKRHWSA-N. The full InChI is InChI=1S/C67H67N5O10.C21H28N6O6/c1-65(2,52-32-28-47(29-33-52)45-19-10-6-11-20-45)81-57(73)27-18-37-70-63(77)79-44-67(5)43-56-55(61(75)72(56)59(67)62(76)80-58(49-23-14-8-15-24-49)50-25-16-9-17-26-50)42-54-41-51(36-38-68-54)60(74)69-39-40-71-64(78)82-66(3,4)53-34-30-48(31-35-53)46-21-12-7-13-22-46;1-21(11-33-20(32)26-7-4-23)10-15-14(18(29)27(15)16(21)19(30)31)9-13-8-12(2-5-24-13)17(28)25-6-3-22/h6-17,19-26,28-36,38,41-42,56,58-59H,18,27,37,39-40,43-44H2,1-5H3,(H,69,74)(H,70,77)(H,71,78);2,5,8-9,15-16H,3-4,6-7,10-11,22-23H2,1H3,(H,25,28)(H,26,32)(H,30,31)/b55-42+;14-9+/t56?,59-,67-;15?,16-,21-/m00/s1.

What are the key properties of (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 1562.79 g/mol, XLogP of 8.36, 30 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 161114971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).