(7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid

C36H43N5O8S2 — CID 11434120

About (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid

(7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid (PubChem CID 11434120) has the molecular formula C36H43N5O8S2 and a molecular weight of 737.90 g/mol. Its IUPAC name is (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid
• PubChem CID: 11434120
• Molecular Formula: C36H43N5O8S2
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.26
• IUPAC Name: (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid
• SMILES: CC1CCCS(=O)C/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C(=O)[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H43N5O8S2/c1-21-10-8-16-51(47)17-9-11-22-19-36(22,33(44)45)40-30(42)26-18-23(20-41(26)32(43)28(21)39-34(46)49-35(2,3)4)48-31-29(27-14-7-15-50-27)37-24-12-5-6-13-25(24)38-31/h5-7,9,11-15,21-23,26,28H,8,10,16-20H2,1-4H3,(H,39,46)(H,40,42)(H,44,45)/b11-9-/t21?,22?,23-,26?,28-,36?,51?/m1/s1
• InChIKey: CZZFPIOMZDIJQM-GEBUIXGPSA-N
• XLogP: 4.29
• TPSA: 177.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid?

The IUPAC name of (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid (CID 11434120) is (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid.

What is the SMILES notation for (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid is CC1CCCS(=O)C/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C(=O)[C@@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid?

The InChIKey is CZZFPIOMZDIJQM-GEBUIXGPSA-N. The full InChI is InChI=1S/C36H43N5O8S2/c1-21-10-8-16-51(47)17-9-11-22-19-36(22,33(44)45)40-30(42)26-18-23(20-41(26)32(43)28(21)39-34(46)49-35(2,3)4)48-31-29(27-14-7-15-50-27)37-24-12-5-6-13-25(24)38-31/h5-7,9,11-15,21-23,26,28H,8,10,16-20H2,1-4H3,(H,39,46)(H,40,42)(H,44,45)/b11-9-/t21?,22?,23-,26?,28-,36?,51?/m1/s1.

What are the key properties of (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid?

(7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid has a molecular weight of 737.90 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,15R,19R)-14-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10,16-trioxo-19-(3-thiophen-2-ylquinoxalin-2-yl)oxy-10λ4-thia-3,17-diazatricyclo[15.3.0.04,6]icos-7-ene-4-carboxylic acid is sourced from PubChem (CID 11434120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).