cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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

C45H50N6O11S — CID 51037280

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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-[[2-(1,3-benzodioxol-5-yl)-[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 51037280) has the molecular formula C45H50N6O11S and a molecular weight of 882.99 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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 Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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: 51037280
• Molecular Formula: C45H50N6O11S
• Molecular Weight: 882.99 g/mol
• Exact Mass: 882.33
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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
• SMILES: 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(-c5ccc6c(c5)OCO6)nc5c4oc4ccccc45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C45H50N6O11S/c1-44(19-20-44)63(56,57)50-42(54)45-23-27(45)11-5-3-2-4-6-15-31(46-43(55)61-28-12-7-8-13-28)41(53)51-24-29(22-32(51)39(52)49-45)60-40-37-36(30-14-9-10-16-33(30)62-37)47-38(48-40)26-17-18-34-35(21-26)59-25-58-34/h5,9-11,14,16-18,21,27-29,31-32H,2-4,6-8,12-13,15,19-20,22-25H2,1H3,(H,46,55)(H,49,52)(H,50,54)/b11-5-/t27-,29-,31+,32+,45-/m1/s1
• InChIKey: OBHVYJLTOKPVMO-XDXSFSIHSA-N
• XLogP: 5.55
• TPSA: 217.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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-[[2-(1,3-benzodioxol-5-yl)-[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 51037280) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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-[[2-(1,3-benzodioxol-5-yl)-[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-[[2-(1,3-benzodioxol-5-yl)-[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(-c5ccc6c(c5)OCO6)nc5c4oc4ccccc45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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 OBHVYJLTOKPVMO-XDXSFSIHSA-N. The full InChI is InChI=1S/C45H50N6O11S/c1-44(19-20-44)63(56,57)50-42(54)45-23-27(45)11-5-3-2-4-6-15-31(46-43(55)61-28-12-7-8-13-28)41(53)51-24-29(22-32(51)39(52)49-45)60-40-37-36(30-14-9-10-16-33(30)62-37)47-38(48-40)26-17-18-34-35(21-26)59-25-58-34/h5,9-11,14,16-18,21,27-29,31-32H,2-4,6-8,12-13,15,19-20,22-25H2,1H3,(H,46,55)(H,49,52)(H,50,54)/b11-5-/t27-,29-,31+,32+,45-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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-[[2-(1,3-benzodioxol-5-yl)-[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 882.99 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[[2-(1,3-benzodioxol-5-yl)-[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 51037280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).