(4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C63H47N9O18 — CID 159625533

About (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159625533) has the molecular formula C63H47N9O18 and a molecular weight of 1218.11 g/mol. Its IUPAC name is (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 159625533
• Molecular Formula: C63H47N9O18
• Molecular Weight: 1218.11 g/mol
• Exact Mass: 1217.30
• IUPAC Name: (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(COc4ccc5nc6ccc(=O)cc-6oc5c4)cc3[N+](=O)[O-])C[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc(N=[N+]=[N-])cc3)=C(c3ccc(COc4ccc5nc6ccc(=O)cc-6oc5c4)cc3[N+](=O)[O-])C[C@H]12
• InChI: InChI=1S/C35H26N6O9.C28H21N3O9/c1-18(42)32-29-15-25(33(40(29)34(32)44)35(45)49-16-19-2-5-21(6-3-19)38-39-36)24-9-4-20(12-28(24)41(46)47)17-48-23-8-11-27-31(14-23)50-30-13-22(43)7-10-26(30)37-27;1-13(32)25-22-11-18(26(28(35)36)30(22)27(25)34)17-5-2-14(8-21(17)31(37)38)12-39-16-4-7-20-24(10-16)40-23-9-15(33)3-6-19(23)29-20/h2-14,18,29,32,42H,15-17H2,1H3;2-10,13,22,25,32H,11-12H2,1H3,(H,35,36)/t18-,29-,32-;13-,22-,25-/m11/s1
• InChIKey: MOLAXMJKMLRVDR-ZLHDMLPPSA-N
• XLogP: 8.98
• TPSA: 384.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.11
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159625533) is (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(COc4ccc5nc6ccc(=O)cc-6oc5c4)cc3[N+](=O)[O-])C[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc(N=[N+]=[N-])cc3)=C(c3ccc(COc4ccc5nc6ccc(=O)cc-6oc5c4)cc3[N+](=O)[O-])C[C@H]12.

What is the InChIKey of (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is MOLAXMJKMLRVDR-ZLHDMLPPSA-N. The full InChI is InChI=1S/C35H26N6O9.C28H21N3O9/c1-18(42)32-29-15-25(33(40(29)34(32)44)35(45)49-16-19-2-5-21(6-3-19)38-39-36)24-9-4-20(12-28(24)41(46)47)17-48-23-8-11-27-31(14-23)50-30-13-22(43)7-10-26(30)37-27;1-13(32)25-22-11-18(26(28(35)36)30(22)27(25)34)17-5-2-14(8-21(17)31(37)38)12-39-16-4-7-20-24(10-16)40-23-9-15(33)3-6-19(23)29-20/h2-14,18,29,32,42H,15-17H2,1H3;2-10,13,22,25,32H,11-12H2,1H3,(H,35,36)/t18-,29-,32-;13-,22-,25-/m11/s1.

What are the key properties of (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 1218.11 g/mol, XLogP of 8.98, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-nitro-4-[(7-oxophenoxazin-3-yl)oxymethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159625533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).