tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate

C37H51ClN6O10S — CID 123702079

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate (PubChem CID 123702079) has the molecular formula C37H51ClN6O10S and a molecular weight of 807.37 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate
• PubChem CID: 123702079
• Molecular Formula: C37H51ClN6O10S
• Molecular Weight: 807.37 g/mol
• Exact Mass: 806.31
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate
• SMILES: CCOC(=O)c1nc2ccccc2nc1Cl.CN(C)S(=O)(=O)NC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2
• InChI: InChI=1S/C26H42N4O8S.C11H9ClN2O2/c1-25(2,3)38-24(35)27-19-12-10-8-6-7-9-11-17-14-26(17,23(34)28-39(36,37)29(4)5)15-21(32)20-13-18(31)16-30(20)22(19)33;1-2-16-11(15)9-10(12)14-8-6-4-3-5-7(8)13-9/h9,11,17-20,31H,6-8,10,12-16H2,1-5H3,(H,27,35)(H,28,34);3-6H,2H2,1H3/b11-9-;/t17-,18-,19+,20+,26-;/m1./s1
• InChIKey: BZELMXBFGURMJL-LMOSQWTJSA-N
• XLogP: 3.71
• TPSA: 214.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.37
LogP ≤ 5	3.71
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 tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate (CID 123702079) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1Cl.CN(C)S(=O)(=O)NC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate?

The InChIKey is BZELMXBFGURMJL-LMOSQWTJSA-N. The full InChI is InChI=1S/C26H42N4O8S.C11H9ClN2O2/c1-25(2,3)38-24(35)27-19-12-10-8-6-7-9-11-17-14-26(17,23(34)28-39(36,37)29(4)5)15-21(32)20-13-18(31)16-30(20)22(19)33;1-2-16-11(15)9-10(12)14-8-6-4-3-5-7(8)13-9/h9,11,17-20,31H,6-8,10,12-16H2,1-5H3,(H,27,35)(H,28,34);3-6H,2H2,1H3/b11-9-;/t17-,18-,19+,20+,26-;/m1./s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate has a molecular weight of 807.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate is sourced from PubChem (CID 123702079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).