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

C45H53FN6O9S2 — CID 58192159

IUPACcyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)c1csc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)n1
InChIInChI=1S/C45H53FN6O9S2/c1-25(2)33-24-62-40(48-33)32-21-36(38-37(47-32)30-19-27(46)15-16-35(30)61-38)59-29-20-34-39(53)50-45(42(55)51-63(57,58)44(3)17-18-44)22-26(45)11-7-5-4-6-8-14-31(41(54)52(34)23-29)49-43(56)60-28-12-9-10-13-28/h7,11,15-16,19,21,24-26,28-29,31,34H,4-6,8-10,12-14,17-18,20,22-23H2,1-3H3,(H,49,56)(H,50,53)(H,51,55)/b11-7-/t26-,29+,31-,34-,45+/m0/s1
InChIKeyKBKWZPRCZMHCQF-YKVGHCFPSA-N
MW905.08 g/mol
LogP7.15
Rot. Bonds9

About cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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 58192159) has the molecular formula C45H53FN6O9S2 and a molecular weight of 905.08 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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 CID58192159
Molecular FormulaC45H53FN6O9S2
Molecular Weight905.08 g/mol
Exact Mass904.33
IUPAC Namecyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)c1csc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)n1
InChIInChI=1S/C45H53FN6O9S2/c1-25(2)33-24-62-40(48-33)32-21-36(38-37(47-32)30-19-27(46)15-16-35(30)61-38)59-29-20-34-39(53)50-45(42(55)51-63(57,58)44(3)17-18-44)22-26(45)11-7-5-4-6-8-14-31(41(54)52(34)23-29)49-43(56)60-28-12-9-10-13-28/h7,11,15-16,19,21,24-26,28-29,31,34H,4-6,8-10,12-14,17-18,20,22-23H2,1-3H3,(H,49,56)(H,50,53)(H,51,55)/b11-7-/t26-,29+,31-,34-,45+/m0/s1
InChIKeyKBKWZPRCZMHCQF-YKVGHCFPSA-N
XLogP7.15
TPSA199.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.08
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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 58192159) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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 CC(C)c1csc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)n1.
What is the InChIKey of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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 KBKWZPRCZMHCQF-YKVGHCFPSA-N. The full InChI is InChI=1S/C45H53FN6O9S2/c1-25(2)33-24-62-40(48-33)32-21-36(38-37(47-32)30-19-27(46)15-16-35(30)61-38)59-29-20-34-39(53)50-45(42(55)51-63(57,58)44(3)17-18-44)22-26(45)11-7-5-4-6-8-14-31(41(54)52(34)23-29)49-43(56)60-28-12-9-10-13-28/h7,11,15-16,19,21,24-26,28-29,31,34H,4-6,8-10,12-14,17-18,20,22-23H2,1-3H3,(H,49,56)(H,50,53)(H,51,55)/b11-7-/t26-,29+,31-,34-,45+/m0/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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 905.08 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-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 58192159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).