(4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C35H43N9O12S2 — CID 172922053

About (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

(4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 172922053) has the molecular formula C35H43N9O12S2 and a molecular weight of 845.91 g/mol. Its IUPAC name is (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• PubChem CID: 172922053
• Molecular Formula: C35H43N9O12S2
• Molecular Weight: 845.91 g/mol
• Exact Mass: 845.25
• IUPAC Name: (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NCc1cn([C@]2(C(=O)OCc3ccc(O[N+](=O)[O-])cc3)CN3C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)[C@H]3S2)nn1
• InChI: InChI=1S/C35H43N9O12S2/c1-32(2,3)53-28(47)34(7,8)56-40-25(23-17-57-30(36)38-23)24(45)13-22-26(46)42-18-35(58-27(22)42,29(48)52-16-19-9-11-21(12-10-19)55-44(50)51)43-15-20(39-41-43)14-37-31(49)54-33(4,5)6/h9-12,15,17,22,27H,13-14,16,18H2,1-8H3,(H2,36,38)(H,37,49)/b40-25-/t22?,27-,35-/m1/s1
• InChIKey: BDVDVMXOGLKONF-BOYYPJEKSA-N
• XLogP: 3.34
• TPSA: 271.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.91
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The IUPAC name of (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 172922053) is (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

What is the SMILES notation for (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The canonical SMILES for (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)NCc1cn([C@]2(C(=O)OCc3ccc(O[N+](=O)[O-])cc3)CN3C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)[C@H]3S2)nn1.

What is the InChIKey of (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is BDVDVMXOGLKONF-BOYYPJEKSA-N. The full InChI is InChI=1S/C35H43N9O12S2/c1-32(2,3)53-28(47)34(7,8)56-40-25(23-17-57-30(36)38-23)24(45)13-22-26(46)42-18-35(58-27(22)42,29(48)52-16-19-9-11-21(12-10-19)55-44(50)51)43-15-20(39-41-43)14-37-31(49)54-33(4,5)6/h9-12,15,17,22,27H,13-14,16,18H2,1-8H3,(H2,36,38)(H,37,49)/b40-25-/t22?,27-,35-/m1/s1.

What are the key properties of (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

(4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 845.91 g/mol, XLogP of 3.34, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 172922053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).