(7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C36H43N5O8S — CID 11216230

About (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11216230) has the molecular formula C36H43N5O8S and a molecular weight of 705.83 g/mol. Its IUPAC name is (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11216230
• Molecular Formula: C36H43N5O8S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.28
• IUPAC Name: (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3OCc3ccsc3)CN2C1=O
• InChI: InChI=1S/C36H43N5O8S/c1-35(2,3)49-34(46)39-27-14-8-6-4-5-7-11-23-18-36(23,33(44)45)40-29(42)28-17-24(19-41(28)32(27)43)48-31-30(47-20-22-15-16-50-21-22)37-25-12-9-10-13-26(25)38-31/h7,9-13,15-16,21,23-24,27-28H,4-6,8,14,17-20H2,1-3H3,(H,39,46)(H,40,42)(H,44,45)/b11-7-/t23?,24-,27-,28?,36?/m1/s1
• InChIKey: KDRCHHWDSJRWKD-XPFSROEGSA-N
• XLogP: 4.99
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	4.99
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,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11216230) is (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3OCc3ccsc3)CN2C1=O.

What is the InChIKey of (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is KDRCHHWDSJRWKD-XPFSROEGSA-N. The full InChI is InChI=1S/C36H43N5O8S/c1-35(2,3)49-34(46)39-27-14-8-6-4-5-7-11-23-18-36(23,33(44)45)40-29(42)28-17-24(19-41(28)32(27)43)48-31-30(47-20-22-15-16-50-21-22)37-25-12-9-10-13-26(25)38-31/h7,9-13,15-16,21,23-24,27-28H,4-6,8,14,17-20H2,1-3H3,(H,39,46)(H,40,42)(H,44,45)/b11-7-/t23?,24-,27-,28?,36?/m1/s1.

What are the key properties of (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 705.83 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11216230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).