tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C36H48F2N6O8S — CID 57415125

About tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 57415125) has the molecular formula C36H48F2N6O8S and a molecular weight of 762.88 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
• PubChem CID: 57415125
• Molecular Formula: C36H48F2N6O8S
• Molecular Weight: 762.88 g/mol
• Exact Mass: 762.32
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
• SMILES: CCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C36H48F2N6O8S/c1-5-24-30(40-26-12-9-8-11-25(26)39-24)51-22-17-28-29(45)42-36(32(47)43-53(49,50)23-14-15-23)19-21(36)18-35(37,38)16-10-6-7-13-27(31(46)44(28)20-22)41-33(48)52-34(2,3)4/h8-9,11-12,21-23,27-28H,5-7,10,13-20H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,27+,28+,36-/m1/s1
• InChIKey: KGKNRORBBYKDQE-FDSIQNTBSA-N
• XLogP: 3.91
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.88
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 57415125) is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is CCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

The InChIKey is KGKNRORBBYKDQE-FDSIQNTBSA-N. The full InChI is InChI=1S/C36H48F2N6O8S/c1-5-24-30(40-26-12-9-8-11-25(26)39-24)51-22-17-28-29(45)42-36(32(47)43-53(49,50)23-14-15-23)19-21(36)18-35(37,38)16-10-6-7-13-27(31(46)44(28)20-22)41-33(48)52-34(2,3)4/h8-9,11-12,21-23,27-28H,5-7,10,13-20H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,27+,28+,36-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 762.88 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 57415125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).