cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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

C45H50FN5O10S — CID 58192114

IUPACcyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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
SMILESCOc1ccc2c(c1)oc1c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C45H50FN5O10S/c1-58-30-17-20-33-37(22-30)61-40-38(23-35(47-39(33)40)26-13-15-28(46)16-14-26)59-31-21-36-41(52)49-45(43(54)50-62(56,57)32-18-19-32)24-27(45)9-5-3-2-4-6-12-34(42(53)51(36)25-31)48-44(55)60-29-10-7-8-11-29/h5,9,13-17,20,22-23,27,29,31-32,34,36H,2-4,6-8,10-12,18-19,21,24-25H2,1H3,(H,48,55)(H,49,52)(H,50,54)/b9-5-/t27-,31+,34-,36-,45+/m0/s1
InChIKeyOVCSNCIQZBNNQB-DPLYRZRHSA-N
MW871.98 g/mol
LogP6.18
Rot. Bonds9

About cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 58192114) has the molecular formula C45H50FN5O10S and a molecular weight of 871.98 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 Namecyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 CID58192114
Molecular FormulaC45H50FN5O10S
Molecular Weight871.98 g/mol
Exact Mass871.33
IUPAC Namecyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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
SMILESCOc1ccc2c(c1)oc1c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C45H50FN5O10S/c1-58-30-17-20-33-37(22-30)61-40-38(23-35(47-39(33)40)26-13-15-28(46)16-14-26)59-31-21-36-41(52)49-45(43(54)50-62(56,57)32-18-19-32)24-27(45)9-5-3-2-4-6-12-34(42(53)51(36)25-31)48-44(55)60-29-10-7-8-11-29/h5,9,13-17,20,22-23,27,29,31-32,34,36H,2-4,6-8,10-12,18-19,21,24-25H2,1H3,(H,48,55)(H,49,52)(H,50,54)/b9-5-/t27-,31+,34-,36-,45+/m0/s1
InChIKeyOVCSNCIQZBNNQB-DPLYRZRHSA-N
XLogP6.18
TPSA195.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.98
LogP ≤ 56.18
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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 58192114) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 COc1ccc2c(c1)oc1c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccc(F)cc3)nc12.
What is the InChIKey of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 OVCSNCIQZBNNQB-DPLYRZRHSA-N. The full InChI is InChI=1S/C45H50FN5O10S/c1-58-30-17-20-33-37(22-30)61-40-38(23-35(47-39(33)40)26-13-15-28(46)16-14-26)59-31-21-36-41(52)49-45(43(54)50-62(56,57)32-18-19-32)24-27(45)9-5-3-2-4-6-12-34(42(53)51(36)25-31)48-44(55)60-29-10-7-8-11-29/h5,9,13-17,20,22-23,27,29,31-32,34,36H,2-4,6-8,10-12,18-19,21,24-25H2,1H3,(H,48,55)(H,49,52)(H,50,54)/b9-5-/t27-,31+,34-,36-,45+/m0/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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?
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 871.98 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-7-methoxy-[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 58192114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).