tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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

C43H49FN6O10S — CID 51036442

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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
SMILESCOc1ccccc1-c1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2oc3ccc(F)cc3c2n1
InChIInChI=1S/C43H49FN6O10S/c1-42(2,3)60-41(54)45-30-14-9-7-5-6-8-12-24-22-43(24,40(53)49-61(55,56)27-17-18-27)48-37(51)31-21-26(23-50(31)39(30)52)58-38-35-34(29-20-25(44)16-19-33(29)59-35)46-36(47-38)28-13-10-11-15-32(28)57-4/h8,10-13,15-16,19-20,24,26-27,30-31H,5-7,9,14,17-18,21-23H2,1-4H3,(H,45,54)(H,48,51)(H,49,53)/b12-8-/t24-,26-,30+,31+,43-/m1/s1
InChIKeyNGFOQOZCIOLALB-WQFOLAJBSA-N
MW860.96 g/mol
LogP5.44
Rot. Bonds8

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 51036442) has the molecular formula C43H49FN6O10S and a molecular weight of 860.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 CID51036442
Molecular FormulaC43H49FN6O10S
Molecular Weight860.96 g/mol
Exact Mass860.32
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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
SMILESCOc1ccccc1-c1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2oc3ccc(F)cc3c2n1
InChIInChI=1S/C43H49FN6O10S/c1-42(2,3)60-41(54)45-30-14-9-7-5-6-8-12-24-22-43(24,40(53)49-61(55,56)27-17-18-27)48-37(51)31-21-26(23-50(31)39(30)52)58-38-35-34(29-20-25(44)16-19-33(29)59-35)46-36(47-38)28-13-10-11-15-32(28)57-4/h8,10-13,15-16,19-20,24,26-27,30-31H,5-7,9,14,17-18,21-23H2,1-4H3,(H,45,54)(H,48,51)(H,49,53)/b12-8-/t24-,26-,30+,31+,43-/m1/s1
InChIKeyNGFOQOZCIOLALB-WQFOLAJBSA-N
XLogP5.44
TPSA208.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.96
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 51036442) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 COc1ccccc1-c1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2oc3ccc(F)cc3c2n1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 NGFOQOZCIOLALB-WQFOLAJBSA-N. The full InChI is InChI=1S/C43H49FN6O10S/c1-42(2,3)60-41(54)45-30-14-9-7-5-6-8-12-24-22-43(24,40(53)49-61(55,56)27-17-18-27)48-37(51)31-21-26(23-50(31)39(30)52)58-38-35-34(29-20-25(44)16-19-33(29)59-35)46-36(47-38)28-13-10-11-15-32(28)57-4/h8,10-13,15-16,19-20,24,26-27,30-31H,5-7,9,14,17-18,21-23H2,1-4H3,(H,45,54)(H,48,51)(H,49,53)/b12-8-/t24-,26-,30+,31+,43-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 860.96 g/mol, XLogP of 5.44, 8 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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(2-methoxyphenyl)-[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 51036442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).