2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid

C38H44N4O8S — CID 59148035

About 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid

2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid (PubChem CID 59148035) has the molecular formula C38H44N4O8S and a molecular weight of 716.86 g/mol. Its IUPAC name is 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid
• PubChem CID: 59148035
• Molecular Formula: C38H44N4O8S
• Molecular Weight: 716.86 g/mol
• Exact Mass: 716.29
• IUPAC Name: 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid
• SMILES: O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(O)C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C38H44N4O8S/c43-30-21-38(33(44)36(46)47)20-23(38)11-4-2-1-3-5-16-28(41-37(48)50-24-12-6-7-13-24)35(45)42-22-25(19-29(30)42)49-34-32(31-17-10-18-51-31)39-26-14-8-9-15-27(26)40-34/h4,8-11,14-15,17-18,23-25,28-29,33,44H,1-3,5-7,12-13,16,19-22H2,(H,41,48)(H,46,47)/b11-4-/t23?,25-,28+,29+,33?,38-/m1/s1
• InChIKey: KYRUEOXXMYMEAO-APKYXEFSSA-N
• XLogP: 5.68
• TPSA: 168.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.86
LogP ≤ 5	5.68
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 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid?

The IUPAC name of 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid (CID 59148035) is 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid?

The canonical SMILES for 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid is O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(O)C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)OC1CCCC1.

What is the InChIKey of 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid?

The InChIKey is KYRUEOXXMYMEAO-APKYXEFSSA-N. The full InChI is InChI=1S/C38H44N4O8S/c43-30-21-38(33(44)36(46)47)20-23(38)11-4-2-1-3-5-16-28(41-37(48)50-24-12-6-7-13-24)35(45)42-22-25(19-29(30)42)49-34-32(31-17-10-18-51-31)39-26-14-8-9-15-27(26)40-34/h4,8-11,14-15,17-18,23-25,28-29,33,44H,1-3,5-7,12-13,16,19-22H2,(H,41,48)(H,46,47)/b11-4-/t23?,25-,28+,29+,33?,38-/m1/s1.

What are the key properties of 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid?

2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid has a molecular weight of 716.86 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 59148035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).