tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H52F4N6O10S — CID 90399701

About tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90399701) has the molecular formula C40H52F4N6O10S and a molecular weight of 884.95 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90399701
• Molecular Formula: C40H52F4N6O10S
• Molecular Weight: 884.95 g/mol
• Exact Mass: 884.34
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C(F)(F)F)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H52F4N6O10S/c1-22-9-7-8-10-24-18-39(24,35(53)49-61(55,56)38(21-41)13-14-38)48-32(51)29-17-26(59-33-31(40(42,43)44)45-27-12-11-25(58-6)16-28(27)46-33)19-50(29)34(52)30(23(15-22)20-57-5)47-36(54)60-37(2,3)4/h8,10-12,16,22-24,26,29-30H,7,9,13-15,17-21H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/b10-8-/t22-,23-,24+,26+,29-,30-,39+/m0/s1
• InChIKey: HXCBPXWXUIHWFK-ZFKGOJBHSA-N
• XLogP: 4.36
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.95
LogP ≤ 5	4.36
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,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90399701) is tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C(F)(F)F)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is HXCBPXWXUIHWFK-ZFKGOJBHSA-N. The full InChI is InChI=1S/C40H52F4N6O10S/c1-22-9-7-8-10-24-18-39(24,35(53)49-61(55,56)38(21-41)13-14-38)48-32(51)29-17-26(59-33-31(40(42,43)44)45-27-12-11-25(58-6)16-28(27)46-33)19-50(29)34(52)30(23(15-22)20-57-5)47-36(54)60-37(2,3)4/h8,10-12,16,22-24,26,29-30H,7,9,13-15,17-21H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/b10-8-/t22-,23-,24+,26+,29-,30-,39+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 884.95 g/mol, XLogP of 4.36, 10 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,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90399701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).