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

C35H41N5O10S2 — CID 11354687

About (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-sulfo-3-thiophen-2-ylquinoxalin-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-(6-sulfo-3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11354687) has the molecular formula C35H41N5O10S2 and a molecular weight of 755.87 g/mol. Its IUPAC name is (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-sulfo-3-thiophen-2-ylquinoxalin-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-(6-sulfo-3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11354687
• Molecular Formula: C35H41N5O10S2
• Molecular Weight: 755.87 g/mol
• Exact Mass: 755.23
• IUPAC Name: (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-sulfo-3-thiophen-2-ylquinoxalin-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](Oc3nc4ccc(S(=O)(=O)O)cc4nc3-c3cccs3)CN2C1=O
• InChI: InChI=1S/C35H41N5O10S2/c1-34(2,3)50-33(45)38-24-11-8-6-4-5-7-10-20-18-35(20,32(43)44)39-29(41)26-16-21(19-40(26)31(24)42)49-30-28(27-12-9-15-51-27)36-25-17-22(52(46,47)48)13-14-23(25)37-30/h7,9-10,12-15,17,20-21,24,26H,4-6,8,11,16,18-19H2,1-3H3,(H,38,45)(H,39,41)(H,43,44)(H,46,47,48)/b10-7-/t20?,21-,24-,26?,35?/m1/s1
• InChIKey: JVRMYDOWWOUNJG-QGSPFFROSA-N
• XLogP: 4.33
• TPSA: 214.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.87
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-(6-sulfo-3-thiophen-2-ylquinoxalin-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-(6-sulfo-3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11354687) is (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-sulfo-3-thiophen-2-ylquinoxalin-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-(6-sulfo-3-thiophen-2-ylquinoxalin-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-(6-sulfo-3-thiophen-2-ylquinoxalin-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](Oc3nc4ccc(S(=O)(=O)O)cc4nc3-c3cccs3)CN2C1=O.

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

The InChIKey is JVRMYDOWWOUNJG-QGSPFFROSA-N. The full InChI is InChI=1S/C35H41N5O10S2/c1-34(2,3)50-33(45)38-24-11-8-6-4-5-7-10-20-18-35(20,32(43)44)39-29(41)26-16-21(19-40(26)31(24)42)49-30-28(27-12-9-15-51-27)36-25-17-22(52(46,47)48)13-14-23(25)37-30/h7,9-10,12-15,17,20-21,24,26H,4-6,8,11,16,18-19H2,1-3H3,(H,38,45)(H,39,41)(H,43,44)(H,46,47,48)/b10-7-/t20?,21-,24-,26?,35?/m1/s1.

What are the key properties of (7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-sulfo-3-thiophen-2-ylquinoxalin-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-(6-sulfo-3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 755.87 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 11 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-(6-sulfo-3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11354687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).