tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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

C40H45FN6O10S — CID 58192182

IUPACtert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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
SMILESCC(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](Oc3nc(-c4ccoc4)nc4c3oc3ccc(F)cc34)CN2C1=O
InChIInChI=1S/C40H45FN6O10S/c1-39(2,3)57-38(51)42-28-10-8-6-4-5-7-9-23-19-40(23,37(50)46-58(52,53)26-12-13-26)45-34(48)29-18-25(20-47(29)36(28)49)55-35-32-31(27-17-24(41)11-14-30(27)56-32)43-33(44-35)22-15-16-54-21-22/h7,9,11,14-17,21,23,25-26,28-29H,4-6,8,10,12-13,18-20H2,1-3H3,(H,42,51)(H,45,48)(H,46,50)/b9-7-/t23-,25+,28-,29-,40+/m0/s1
InChIKeyXEDPHDKKDKARHC-HETUKMKPSA-N
MW820.90 g/mol
LogP5.02
Rot. Bonds7

About tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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 58192182) has the molecular formula C40H45FN6O10S and a molecular weight of 820.90 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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 CID58192182
Molecular FormulaC40H45FN6O10S
Molecular Weight820.90 g/mol
Exact Mass820.29
IUPAC Nametert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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
SMILESCC(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](Oc3nc(-c4ccoc4)nc4c3oc3ccc(F)cc34)CN2C1=O
InChIInChI=1S/C40H45FN6O10S/c1-39(2,3)57-38(51)42-28-10-8-6-4-5-7-9-23-19-40(23,37(50)46-58(52,53)26-12-13-26)45-34(48)29-18-25(20-47(29)36(28)49)55-35-32-31(27-17-24(41)11-14-30(27)56-32)43-33(44-35)22-15-16-54-21-22/h7,9,11,14-17,21,23,25-26,28-29H,4-6,8,10,12-13,18-20H2,1-3H3,(H,42,51)(H,45,48)(H,46,50)/b9-7-/t23-,25+,28-,29-,40+/m0/s1
InChIKeyXEDPHDKKDKARHC-HETUKMKPSA-N
XLogP5.02
TPSA212.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.90
LogP ≤ 55.02
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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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 58192182) is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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 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](Oc3nc(-c4ccoc4)nc4c3oc3ccc(F)cc34)CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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 XEDPHDKKDKARHC-HETUKMKPSA-N. The full InChI is InChI=1S/C40H45FN6O10S/c1-39(2,3)57-38(51)42-28-10-8-6-4-5-7-9-23-19-40(23,37(50)46-58(52,53)26-12-13-26)45-34(48)29-18-25(20-47(29)36(28)49)55-35-32-31(27-17-24(41)11-14-30(27)56-32)43-33(44-35)22-15-16-54-21-22/h7,9,11,14-17,21,23,25-26,28-29H,4-6,8,10,12-13,18-20H2,1-3H3,(H,42,51)(H,45,48)(H,46,50)/b9-7-/t23-,25+,28-,29-,40+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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 820.90 g/mol, XLogP of 5.02, 7 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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(furan-3-yl)-[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 58192182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).