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

C47H56N6O10S — CID 123674875

IUPACcyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C47H56N6O10S/c1-28(2)60-32-21-19-29(20-22-32)40-49-38-34-16-11-12-18-37(34)63-39(38)42(50-40)61-33-25-36-41(54)51-47(44(56)52-64(58,59)46(3)23-24-46)26-30(47)13-7-5-4-6-8-17-35(43(55)53(36)27-33)48-45(57)62-31-14-9-10-15-31/h7,11-13,16,18-22,28,30-31,33,35-36H,4-6,8-10,14-15,17,23-27H2,1-3H3,(H,48,57)(H,51,54)(H,52,56)/t30-,33-,35+,36+,47-/m1/s1
InChIKeyGZRNOYTVBWWFLJ-ZGROUFSXSA-N
MW897.06 g/mol
LogP6.61
Rot. Bonds10

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

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123674875) has the molecular formula C47H56N6O10S and a molecular weight of 897.06 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID123674875
Molecular FormulaC47H56N6O10S
Molecular Weight897.06 g/mol
Exact Mass896.38
IUPAC Namecyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C47H56N6O10S/c1-28(2)60-32-21-19-29(20-22-32)40-49-38-34-16-11-12-18-37(34)63-39(38)42(50-40)61-33-25-36-41(54)51-47(44(56)52-64(58,59)46(3)23-24-46)26-30(47)13-7-5-4-6-8-17-35(43(55)53(36)27-33)48-45(57)62-31-14-9-10-15-31/h7,11-13,16,18-22,28,30-31,33,35-36H,4-6,8-10,14-15,17,23-27H2,1-3H3,(H,48,57)(H,51,54)(H,52,56)/t30-,33-,35+,36+,47-/m1/s1
InChIKeyGZRNOYTVBWWFLJ-ZGROUFSXSA-N
XLogP6.61
TPSA208.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.06
LogP ≤ 56.61
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,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123674875) is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is GZRNOYTVBWWFLJ-ZGROUFSXSA-N. The full InChI is InChI=1S/C47H56N6O10S/c1-28(2)60-32-21-19-29(20-22-32)40-49-38-34-16-11-12-18-37(34)63-39(38)42(50-40)61-33-25-36-41(54)51-47(44(56)52-64(58,59)46(3)23-24-46)26-30(47)13-7-5-4-6-8-17-35(43(55)53(36)27-33)48-45(57)62-31-14-9-10-15-31/h7,11-13,16,18-22,28,30-31,33,35-36H,4-6,8-10,14-15,17,23-27H2,1-3H3,(H,48,57)(H,51,54)(H,52,56)/t30-,33-,35+,36+,47-/m1/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 897.06 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123674875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).