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

C43H48FN5O9S — CID 58192248

About tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58192248) has the molecular formula C43H48FN5O9S and a molecular weight of 829.95 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58192248
• Molecular Formula: C43H48FN5O9S
• Molecular Weight: 829.95 g/mol
• Exact Mass: 829.32
• IUPAC Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(F)cc4)nc4c3oc3ccccc34)CN2C1=O
• InChI: InChI=1S/C43H48FN5O9S/c1-42(2,3)58-41(53)46-31-13-8-6-4-5-7-11-26-23-43(26,40(52)48-59(54,55)29-19-20-29)47-38(50)33-21-28(24-49(33)39(31)51)56-35-22-32(25-15-17-27(44)18-16-25)45-36-30-12-9-10-14-34(30)57-37(35)36/h7,9-12,14-18,22,26,28-29,31,33H,4-6,8,13,19-21,23-24H2,1-3H3,(H,46,53)(H,47,50)(H,48,52)/b11-7-/t26-,28+,31-,33-,43+/m0/s1
• InChIKey: OVNCWCUBYTXQGR-CLVCKACHSA-N
• XLogP: 6.03
• TPSA: 186.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.95
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58192248) is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(F)cc4)nc4c3oc3ccccc34)CN2C1=O.

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

The InChIKey is OVNCWCUBYTXQGR-CLVCKACHSA-N. The full InChI is InChI=1S/C43H48FN5O9S/c1-42(2,3)58-41(53)46-31-13-8-6-4-5-7-11-26-23-43(26,40(52)48-59(54,55)29-19-20-29)47-38(50)33-21-28(24-49(33)39(31)51)56-35-22-32(25-15-17-27(44)18-16-25)45-36-30-12-9-10-14-34(30)57-37(35)36/h7,9-12,14-18,22,26,28-29,31,33H,4-6,8,13,19-21,23-24H2,1-3H3,(H,46,53)(H,47,50)(H,48,52)/b11-7-/t26-,28+,31-,33-,43+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-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 829.95 g/mol, XLogP of 6.03, 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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-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 58192248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).