sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C121H126N12NaO21PSi2 — CID 159497787

About sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 159497787) has the molecular formula C121H126N12NaO21PSi2 and a molecular weight of 2194.54 g/mol. Its IUPAC name is sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 159497787
• Molecular Formula: C121H126N12NaO21PSi2
• Molecular Weight: 2194.54 g/mol
• Exact Mass: 2192.83
• IUPAC Name: sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1ccc(CC(=O)Nc2ccncc2)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C=CCOC(=O)C1=C(c2ccc(CC(=O)Nc3ccncc3)cc2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.C=CCOC(=O)C1=C(c2ccc(CC(=O)Nc3ccncc3)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CC(=O)Nc4ccncc4)cc3)C[C@H]12.[Na+]
• InChI: InChI=1S/C46H48N3O6PSi.C28H33N3O5Si.C25H25N3O5.C22H21N3O5.Na/c1-6-30-54-46(53)45(56(37-16-10-7-11-17-37,38-18-12-8-13-19-38)39-20-14-9-15-21-39)49-40(43(44(49)52)33(2)55-57(3,4)5)32-41(50)35-24-22-34(23-25-35)31-42(51)48-36-26-28-47-29-27-36;1-6-15-35-28(34)26-22(17-23-25(27(33)31(23)26)18(2)36-37(3,4)5)20-9-7-19(8-10-20)16-24(32)30-21-11-13-29-14-12-21;1-3-12-33-25(32)23-19(14-20-22(15(2)29)24(31)28(20)23)17-6-4-16(5-7-17)13-21(30)27-18-8-10-26-11-9-18;1-12(26)19-17-11-16(20(22(29)30)25(17)21(19)28)14-4-2-13(3-5-14)10-18(27)24-15-6-8-23-9-7-15;/h6-29,33,40,43H,1,30-32H2,2-5H3,(H,47,48,51);6-14,18,23,25H,1,15-17H2,2-5H3,(H,29,30,32);3-11,15,20,22,29H,1,12-14H2,2H3,(H,26,27,30);2-9,12,17,19,26H,10-11H2,1H3,(H,29,30)(H,23,24,27);/q;;;;+1/p-1/t33-,40-,43-;18-,23-,25-;15-,20-,22-;12-,17-,19-;/m1111./s1
• InChIKey: LYZTZLOYQWOTIE-UQVGQIMESA-M
• XLogP: 10.58
• TPSA: 444.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.54
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 159497787) is sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1ccc(CC(=O)Nc2ccncc2)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C=CCOC(=O)C1=C(c2ccc(CC(=O)Nc3ccncc3)cc2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.C=CCOC(=O)C1=C(c2ccc(CC(=O)Nc3ccncc3)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CC(=O)Nc4ccncc4)cc3)C[C@H]12.[Na+].

What is the InChIKey of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is LYZTZLOYQWOTIE-UQVGQIMESA-M. The full InChI is InChI=1S/C46H48N3O6PSi.C28H33N3O5Si.C25H25N3O5.C22H21N3O5.Na/c1-6-30-54-46(53)45(56(37-16-10-7-11-17-37,38-18-12-8-13-19-38)39-20-14-9-15-21-39)49-40(43(44(49)52)33(2)55-57(3,4)5)32-41(50)35-24-22-34(23-25-35)31-42(51)48-36-26-28-47-29-27-36;1-6-15-35-28(34)26-22(17-23-25(27(33)31(23)26)18(2)36-37(3,4)5)20-9-7-19(8-10-20)16-24(32)30-21-11-13-29-14-12-21;1-3-12-33-25(32)23-19(14-20-22(15(2)29)24(31)28(20)23)17-6-4-16(5-7-17)13-21(30)27-18-8-10-26-11-9-18;1-12(26)19-17-11-16(20(22(29)30)25(17)21(19)28)14-4-2-13(3-5-14)10-18(27)24-15-6-8-23-9-7-15;/h6-29,33,40,43H,1,30-32H2,2-5H3,(H,47,48,51);6-14,18,23,25H,1,15-17H2,2-5H3,(H,29,30,32);3-11,15,20,22,29H,1,12-14H2,2H3,(H,26,27,30);2-9,12,17,19,26H,10-11H2,1H3,(H,29,30)(H,23,24,27);/q;;;;+1/p-1/t33-,40-,43-;18-,23-,25-;15-,20-,22-;12-,17-,19-;/m1111./s1.

What are the key properties of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 2194.54 g/mol, XLogP of 10.58, 40 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-7-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 159497787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).