sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate

C65H67N8NaO10 — CID 158599904

About sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 158599904) has the molecular formula C65H67N8NaO10 and a molecular weight of 1143.29 g/mol. Its IUPAC name is sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 158599904
• Molecular Formula: C65H67N8NaO10
• Molecular Weight: 1143.29 g/mol
• Exact Mass: 1142.49
• IUPAC Name: sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)(OC(=O)NCCNC(=O)/C(=C1\C(=O)N2C1CC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)c1ccccn1)c1ccc(-c2ccccc2)cc1.CC1(C)CC2/C(=C(/C(=O)NCCN)c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C47H46N4O6.C18H22N4O4.Na/c1-46(2)30-37-39(43(53)51(37)41(46)44(54)56-40(33-18-10-6-11-19-33)34-20-12-7-13-21-34)38(36-22-14-15-27-48-36)42(52)49-28-29-50-45(55)57-47(3,4)35-25-23-32(24-26-35)31-16-8-5-9-17-31;1-18(2)9-11-13(16(24)22(11)14(18)17(25)26)12(15(23)21-8-6-19)10-5-3-4-7-20-10;/h5-27,37,40-41H,28-30H2,1-4H3,(H,49,52)(H,50,55);3-5,7,11,14H,6,8-9,19H2,1-2H3,(H,21,23)(H,25,26);/q;;+1/p-1/b39-38-;13-12-;/t37?,41-;11?,14-;/m00./s1
• InChIKey: HVMUSRRZBLYUPV-ZNORIPHASA-M
• XLogP: 3.30
• TPSA: 255.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.29
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 158599904) is sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(OC(=O)NCCNC(=O)/C(=C1\C(=O)N2C1CC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)c1ccccn1)c1ccc(-c2ccccc2)cc1.CC1(C)CC2/C(=C(/C(=O)NCCN)c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is HVMUSRRZBLYUPV-ZNORIPHASA-M. The full InChI is InChI=1S/C47H46N4O6.C18H22N4O4.Na/c1-46(2)30-37-39(43(53)51(37)41(46)44(54)56-40(33-18-10-6-11-19-33)34-20-12-7-13-21-34)38(36-22-14-15-27-48-36)42(52)49-28-29-50-45(55)57-47(3,4)35-25-23-32(24-26-35)31-16-8-5-9-17-31;1-18(2)9-11-13(16(24)22(11)14(18)17(25)26)12(15(23)21-8-6-19)10-5-3-4-7-20-10;/h5-27,37,40-41H,28-30H2,1-4H3,(H,49,52)(H,50,55);3-5,7,11,14H,6,8-9,19H2,1-2H3,(H,21,23)(H,25,26);/q;;+1/p-1/b39-38-;13-12-;/t37?,41-;11?,14-;/m00./s1.

What are the key properties of sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 1143.29 g/mol, XLogP of 3.30, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 158599904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).