benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C40H37N5O12S — CID 88643955

About benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88643955) has the molecular formula C40H37N5O12S and a molecular weight of 811.83 g/mol. Its IUPAC name is benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88643955
• Molecular Formula: C40H37N5O12S
• Molecular Weight: 811.83 g/mol
• Exact Mass: 811.22
• IUPAC Name: benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)SC2(NC=O)[C@H](NC(=O)C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(OC(=O)OCc4ccccc4)cc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H37N5O12S/c1-39(2)33(36(49)54-21-25-9-5-3-6-10-25)44-35(48)32(40(44,58-39)41-24-46)43-34(47)31(42-37(50)55-22-27-13-17-29(18-14-27)45(52)53)28-15-19-30(20-16-28)57-38(51)56-23-26-11-7-4-8-12-26/h3-20,24,31-33H,21-23H2,1-2H3,(H,41,46)(H,42,50)(H,43,47)/t31?,32-,33+,40?/m1/s1
• InChIKey: FJBIRDDIWSLNNW-CKIIHXMXSA-N
• XLogP: 4.64
• TPSA: 221.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.83
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88643955) is benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2(NC=O)[C@H](NC(=O)C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(OC(=O)OCc4ccccc4)cc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is FJBIRDDIWSLNNW-CKIIHXMXSA-N. The full InChI is InChI=1S/C40H37N5O12S/c1-39(2)33(36(49)54-21-25-9-5-3-6-10-25)44-35(48)32(40(44,58-39)41-24-46)43-34(47)31(42-37(50)55-22-27-13-17-29(18-14-27)45(52)53)28-15-19-30(20-16-28)57-38(51)56-23-26-11-7-4-8-12-26/h3-20,24,31-33H,21-23H2,1-2H3,(H,41,46)(H,42,50)(H,43,47)/t31?,32-,33+,40?/m1/s1.

What are the key properties of benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 811.83 g/mol, XLogP of 4.64, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88643955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).