tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H32N4O9S — CID 142541404

About tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142541404) has the molecular formula C32H32N4O9S and a molecular weight of 648.69 g/mol. Its IUPAC name is tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 142541404
• Molecular Formula: C32H32N4O9S
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.19
• IUPAC Name: tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4cc([N+](=O)[O-])ccc34)C2SC1
• InChI: InChI=1S/C32H32N4O9S/c1-16(37)43-13-18-15-46-30-27(29(39)35(30)28(18)31(40)45-32(2,3)4)34-25(38)14-44-20-7-10-21-17(11-20)5-8-23-22-9-6-19(36(41)42)12-24(22)33-26(21)23/h6-7,9-12,27,30,33H,5,8,13-15H2,1-4H3,(H,34,38)
• InChIKey: IHZIVWKCXAAXNR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 170.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142541404) is tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4cc([N+](=O)[O-])ccc34)C2SC1.

What is the InChIKey of tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IHZIVWKCXAAXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O9S/c1-16(37)43-13-18-15-46-30-27(29(39)35(30)28(18)31(40)45-32(2,3)4)34-25(38)14-44-20-7-10-21-17(11-20)5-8-23-22-9-6-19(36(41)42)12-24(22)33-26(21)23/h6-7,9-12,27,30,33H,5,8,13-15H2,1-4H3,(H,34,38).

What are the key properties of tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 648.69 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 142541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).