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

C35H39N5O7S — CID 15974921

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

(7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 15974921) has the molecular formula C35H39N5O7S and a molecular weight of 673.79 g/mol. Its IUPAC name is (7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(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,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 15974921
• Molecular Formula: C35H39N5O7S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.26
• IUPAC Name: (7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C(N[C@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)OC1CCC1
• InChI: InChI=1S/C35H39N5O7S/c41-30-27-18-23(46-31-29(28-16-9-17-48-28)36-24-13-6-7-14-25(24)37-31)20-40(27)32(42)26(38-34(45)47-22-11-8-12-22)15-5-3-1-2-4-10-21-19-35(21,39-30)33(43)44/h4,6-7,9-10,13-14,16-17,21-23,26-27H,1-3,5,8,11-12,15,18-20H2,(H,38,45)(H,39,41)(H,43,44)/b10-4-/t21?,23-,26+,27?,35?/m1/s1
• InChIKey: JJHSEDCWWHCGGU-QLRWHVHJSA-N
• XLogP: 4.83
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(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,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 15974921) is (7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(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,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(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,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C(N[C@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)OC1CCC1.

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

The InChIKey is JJHSEDCWWHCGGU-QLRWHVHJSA-N. The full InChI is InChI=1S/C35H39N5O7S/c41-30-27-18-23(46-31-29(28-16-9-17-48-28)36-24-13-6-7-14-25(24)37-31)20-40(27)32(42)26(38-34(45)47-22-11-8-12-22)15-5-3-1-2-4-10-21-19-35(21,39-30)33(43)44/h4,6-7,9-10,13-14,16-17,21-23,26-27H,1-3,5,8,11-12,15,18-20H2,(H,38,45)(H,39,41)(H,43,44)/b10-4-/t21?,23-,26+,27?,35?/m1/s1.

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

(7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(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 673.79 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(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 15974921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).