cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C44H48F2N6O9S — CID 51036244

IUPACcyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2C[C@H](Oc4nc(-c5ccc(F)cc5)nc5c4oc4ccc(F)cc45)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C44H48F2N6O9S/c1-43(19-20-43)62(57,58)51-41(55)44-23-26(44)9-5-3-2-4-6-12-32(47-42(56)60-29-10-7-8-11-29)40(54)52-24-30(22-33(52)38(53)50-44)59-39-36-35(31-21-28(46)17-18-34(31)61-36)48-37(49-39)25-13-15-27(45)16-14-25/h5,9,13-18,21,26,29-30,32-33H,2-4,6-8,10-12,19-20,22-24H2,1H3,(H,47,56)(H,50,53)(H,51,55)/b9-5-/t26-,30-,32+,33+,44-/m1/s1
InChIKeyWBIDFXBPNDZFCT-DQMTVVLPSA-N
MW874.96 g/mol
LogP6.10
Rot. Bonds8

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 51036244) has the molecular formula C44H48F2N6O9S and a molecular weight of 874.96 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID51036244
Molecular FormulaC44H48F2N6O9S
Molecular Weight874.96 g/mol
Exact Mass874.32
IUPAC Namecyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2C[C@H](Oc4nc(-c5ccc(F)cc5)nc5c4oc4ccc(F)cc45)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C44H48F2N6O9S/c1-43(19-20-43)62(57,58)51-41(55)44-23-26(44)9-5-3-2-4-6-12-32(47-42(56)60-29-10-7-8-11-29)40(54)52-24-30(22-33(52)38(53)50-44)59-39-36-35(31-21-28(46)17-18-34(31)61-36)48-37(49-39)25-13-15-27(45)16-14-25/h5,9,13-18,21,26,29-30,32-33H,2-4,6-8,10-12,19-20,22-24H2,1H3,(H,47,56)(H,50,53)(H,51,55)/b9-5-/t26-,30-,32+,33+,44-/m1/s1
InChIKeyWBIDFXBPNDZFCT-DQMTVVLPSA-N
XLogP6.10
TPSA199.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.96
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 51036244) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2C[C@H](Oc4nc(-c5ccc(F)cc5)nc5c4oc4ccc(F)cc45)C[C@H]2C(=O)N3)CC1.
What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is WBIDFXBPNDZFCT-DQMTVVLPSA-N. The full InChI is InChI=1S/C44H48F2N6O9S/c1-43(19-20-43)62(57,58)51-41(55)44-23-26(44)9-5-3-2-4-6-12-32(47-42(56)60-29-10-7-8-11-29)40(54)52-24-30(22-33(52)38(53)50-44)59-39-36-35(31-21-28(46)17-18-34(31)61-36)48-37(49-39)25-13-15-27(45)16-14-25/h5,9,13-18,21,26,29-30,32-33H,2-4,6-8,10-12,19-20,22-24H2,1H3,(H,47,56)(H,50,53)(H,51,55)/b9-5-/t26-,30-,32+,33+,44-/m1/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 874.96 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[8-fluoro-2-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 51036244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).