tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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

C41H46FN5O9S2 — CID 123166343

About tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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 123166343) has the molecular formula C41H46FN5O9S2 and a molecular weight of 835.98 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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: 123166343
• Molecular Formula: C41H46FN5O9S2
• Molecular Weight: 835.98 g/mol
• Exact Mass: 835.27
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4cccs4)nc4c3oc3ccc(F)cc34)CN2C1=O
• InChI: InChI=1S/C41H46FN5O9S2/c1-40(2,3)56-39(51)44-28-11-8-6-4-5-7-10-23-21-41(23,38(50)46-58(52,53)26-14-15-26)45-36(48)30-19-25(22-47(30)37(28)49)54-32-20-29(33-12-9-17-57-33)43-34-27-18-24(42)13-16-31(27)55-35(32)34/h7,9-10,12-13,16-18,20,23,25-26,28,30H,4-6,8,11,14-15,19,21-22H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/t23-,25-,28+,30+,41-/m1/s1
• InChIKey: VWUSYZMGCLKOIQ-OPKDKIANSA-N
• XLogP: 6.09
• TPSA: 186.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.98
LogP ≤ 5	6.09
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-[(8-fluoro-2-thiophen-2-yl-[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,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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 123166343) is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4cccs4)nc4c3oc3ccc(F)cc34)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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 VWUSYZMGCLKOIQ-OPKDKIANSA-N. The full InChI is InChI=1S/C41H46FN5O9S2/c1-40(2,3)56-39(51)44-28-11-8-6-4-5-7-10-23-21-41(23,38(50)46-58(52,53)26-14-15-26)45-36(48)30-19-25(22-47(30)37(28)49)54-32-20-29(33-12-9-17-57-33)43-34-27-18-24(42)13-16-31(27)55-35(32)34/h7,9-10,12-13,16-18,20,23,25-26,28,30H,4-6,8,11,14-15,19,21-22H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/t23-,25-,28+,30+,41-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[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 835.98 g/mol, XLogP of 6.09, 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-[(8-fluoro-2-thiophen-2-yl-[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 123166343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).