(4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C29H25N3O8S2 — CID 134990763

About (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 134990763) has the molecular formula C29H25N3O8S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 134990763
• Molecular Formula: C29H25N3O8S2
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.11
• IUPAC Name: (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CO[C@@]1(N=C=C(C(=O)Oc2ccccc2)c2ccsc2)C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C29H25N3O8S2/c1-28(2)23(25(34)39-16-18-9-11-20(12-10-18)32(36)37)31-26(35)29(38-3,27(31)42-28)30-15-22(19-13-14-41-17-19)24(33)40-21-7-5-4-6-8-21/h4-14,17,23,27H,16H2,1-3H3/t23-,27+,29-/m0/s1
• InChIKey: HZIMBSIMINTXEK-LCRMXPIESA-N
• XLogP: 4.46
• TPSA: 137.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 134990763) is (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CO[C@@]1(N=C=C(C(=O)Oc2ccccc2)c2ccsc2)C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S[C@@H]21.

What is the InChIKey of (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is HZIMBSIMINTXEK-LCRMXPIESA-N. The full InChI is InChI=1S/C29H25N3O8S2/c1-28(2)23(25(34)39-16-18-9-11-20(12-10-18)32(36)37)31-26(35)29(38-3,27(31)42-28)30-15-22(19-13-14-41-17-19)24(33)40-21-7-5-4-6-8-21/h4-14,17,23,27H,16H2,1-3H3/t23-,27+,29-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 607.67 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylprop-1-enylidene)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 134990763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).