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

C42H47ClN6O9S — CID 90736018

About tert-butyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90736018) has the molecular formula C42H47ClN6O9S and a molecular weight of 847.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90736018
• Molecular Formula: C42H47ClN6O9S
• Molecular Weight: 847.39 g/mol
• Exact Mass: 846.28
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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](Oc3nc(-c4ccccc4)nc4c3oc3ccc(Cl)cc34)CN2C1=O
• InChI: InChI=1S/C42H47ClN6O9S/c1-41(2,3)58-40(53)44-30-15-11-6-4-5-10-14-25-22-42(25,39(52)48-59(54,55)28-17-18-28)47-36(50)31-21-27(23-49(31)38(30)51)56-37-34-33(29-20-26(43)16-19-32(29)57-34)45-35(46-37)24-12-8-7-9-13-24/h7-10,12-14,16,19-20,25,27-28,30-31H,4-6,11,15,17-18,21-23H2,1-3H3,(H,44,53)(H,47,50)(H,48,52)/t25-,27-,30+,31+,42-/m1/s1
• InChIKey: YSGPVHYOJNRKQI-LPSVVVNYSA-N
• XLogP: 5.94
• TPSA: 199.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.39
LogP ≤ 5	5.94
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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90736018) is tert-butyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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](Oc3nc(-c4ccccc4)nc4c3oc3ccc(Cl)cc34)CN2C1=O.

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

The InChIKey is YSGPVHYOJNRKQI-LPSVVVNYSA-N. The full InChI is InChI=1S/C42H47ClN6O9S/c1-41(2,3)58-40(53)44-30-15-11-6-4-5-10-14-25-22-42(25,39(52)48-59(54,55)28-17-18-28)47-36(50)31-21-27(23-49(31)38(30)51)56-37-34-33(29-20-26(43)16-19-32(29)57-34)45-35(46-37)24-12-8-7-9-13-24/h7-10,12-14,16,19-20,25,27-28,30-31H,4-6,11,15,17-18,21-23H2,1-3H3,(H,44,53)(H,47,50)(H,48,52)/t25-,27-,30+,31+,42-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 847.39 g/mol, XLogP of 5.94, 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)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90736018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).