tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H49FN6O9S — CID 91293643

About tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 91293643) has the molecular formula C43H49FN6O9S and a molecular weight of 844.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 91293643
• Molecular Formula: C43H49FN6O9S
• Molecular Weight: 844.96 g/mol
• Exact Mass: 844.33
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: Cc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)nc(-c4ccc(F)cc4)nc3c2c1
• InChI: InChI=1S/C43H49FN6O9S/c1-24-12-19-33-30(20-24)34-35(58-33)38(47-36(46-34)25-13-15-27(44)16-14-25)57-28-21-32-37(51)48-43(40(53)49-60(55,56)29-17-18-29)22-26(43)10-8-6-5-7-9-11-31(39(52)50(32)23-28)45-41(54)59-42(2,3)4/h8,10,12-16,19-20,26,28-29,31-32H,5-7,9,11,17-18,21-23H2,1-4H3,(H,45,54)(H,48,51)(H,49,53)/t26-,28-,31+,32+,43-/m1/s1
• InChIKey: WOKLFXRQUHHALZ-SYKPDPBBSA-N
• XLogP: 5.74
• TPSA: 199.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.96
LogP ≤ 5	5.74
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 tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 91293643) is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)nc(-c4ccc(F)cc4)nc3c2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is WOKLFXRQUHHALZ-SYKPDPBBSA-N. The full InChI is InChI=1S/C43H49FN6O9S/c1-24-12-19-33-30(20-24)34-35(58-33)38(47-36(46-34)25-13-15-27(44)16-14-25)57-28-21-32-37(51)48-43(40(53)49-60(55,56)29-17-18-29)22-26(43)10-8-6-5-7-9-11-31(39(52)50(32)23-28)45-41(54)59-42(2,3)4/h8,10,12-16,19-20,26,28-29,31-32H,5-7,9,11,17-18,21-23H2,1-4H3,(H,45,54)(H,48,51)(H,49,53)/t26-,28-,31+,32+,43-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 844.96 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 91293643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).