(1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H40N6O8S4 — CID 24799352

About (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 24799352) has the molecular formula C37H40N6O8S4 and a molecular weight of 825.03 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 24799352
• Molecular Formula: C37H40N6O8S4
• Molecular Weight: 825.03 g/mol
• Exact Mass: 824.18
• IUPAC Name: (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)c3cccs3)CC2/C=C\CCCCC[C@H](NS(=O)(=O)C2CC2)C(=O)N2C[C@H](Oc3nc4ccccc4nc3-c3cccs3)C[C@@H]12
• InChI: InChI=1S/C37H40N6O8S4/c44-33-29-20-24(51-34-32(30-14-8-18-52-30)38-26-11-6-7-12-27(26)39-34)22-43(29)35(45)28(41-54(47,48)25-16-17-25)13-5-3-1-2-4-10-23-21-37(23,40-33)36(46)42-55(49,50)31-15-9-19-53-31/h4,6-12,14-15,18-19,23-25,28-29,41H,1-3,5,13,16-17,20-22H2,(H,40,44)(H,42,46)/b10-4-/t23?,24-,28+,29+,37-/m1/s1
• InChIKey: ITGUGVKQMADNNS-CQXUNXPVSA-N
• XLogP: 4.12
• TPSA: 193.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.03
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 24799352) is (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)c3cccs3)CC2/C=C\CCCCC[C@H](NS(=O)(=O)C2CC2)C(=O)N2C[C@H](Oc3nc4ccccc4nc3-c3cccs3)C[C@@H]12.

What is the InChIKey of (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ITGUGVKQMADNNS-CQXUNXPVSA-N. The full InChI is InChI=1S/C37H40N6O8S4/c44-33-29-20-24(51-34-32(30-14-8-18-52-30)38-26-11-6-7-12-27(26)39-34)22-43(29)35(45)28(41-54(47,48)25-16-17-25)13-5-3-1-2-4-10-23-21-37(23,40-33)36(46)42-55(49,50)31-15-9-19-53-31/h4,6-12,14-15,18-19,23-25,28-29,41H,1-3,5,13,16-17,20-22H2,(H,40,44)(H,42,46)/b10-4-/t23?,24-,28+,29+,37-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 825.03 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-14-(cyclopropylsulfonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-N-thiophen-2-ylsulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 24799352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).