[(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H50N6O9S — CID 175751570

About [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 175751570) has the molecular formula C38H50N6O9S and a molecular weight of 766.92 g/mol. Its IUPAC name is [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 175751570
• Molecular Formula: C38H50N6O9S
• Molecular Weight: 766.92 g/mol
• Exact Mass: 766.34
• IUPAC Name: [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)O[C@@H](C)C5CC5)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C38H50N6O9S/c1-22-33(40-30-18-26(51-4)14-15-28(30)39-22)53-27-19-31-32(45)42-38(35(47)43-54(49,50)37(3)16-17-37)20-25(38)10-8-6-5-7-9-11-29(34(46)44(31)21-27)41-36(48)52-23(2)24-12-13-24/h8,10,14-15,18,23-25,27,29,31H,5-7,9,11-13,16-17,19-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b10-8-/t23-,25+,27+,29-,31-,38+/m0/s1
• InChIKey: XJAWIAYPIRGXTP-HDNIYGLHSA-N
• XLogP: 3.58
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.92
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 175751570) is [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)O[C@@H](C)C5CC5)C(=O)N4C3)nc2c1.

What is the InChIKey of [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is XJAWIAYPIRGXTP-HDNIYGLHSA-N. The full InChI is InChI=1S/C38H50N6O9S/c1-22-33(40-30-18-26(51-4)14-15-28(30)39-22)53-27-19-31-32(45)42-38(35(47)43-54(49,50)37(3)16-17-37)20-25(38)10-8-6-5-7-9-11-29(34(46)44(31)21-27)41-36(48)52-23(2)24-12-13-24/h8,10,14-15,18,23-25,27,29,31H,5-7,9,11-13,16-17,19-21H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b10-8-/t23-,25+,27+,29-,31-,38+/m0/s1.

What are the key properties of [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

[(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 766.92 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 175751570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).