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

C45H51FN6O9S — CID 51036033

IUPACcyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC6CCCC6)C(=O)N5C4)nc(-c4ccc(C)c(F)c4)nc3c2c1
InChIInChI=1S/C45H51FN6O9S/c1-25-14-19-36-32(20-25)37-38(61-36)41(49-39(48-37)27-16-15-26(2)33(46)21-27)59-30-22-35-40(53)50-45(43(55)51-62(57,58)31-17-18-31)23-28(45)10-6-4-3-5-7-13-34(42(54)52(35)24-30)47-44(56)60-29-11-8-9-12-29/h6,10,14-16,19-21,28-31,34-35H,3-5,7-9,11-13,17-18,22-24H2,1-2H3,(H,47,56)(H,50,53)(H,51,55)/b10-6-/t28-,30-,34+,35+,45-/m1/s1
InChIKeyVKPKZXHLNLUKGP-RTOZVTKQSA-N
MW871.00 g/mol
LogP6.19
Rot. Bonds8

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 51036033) has the molecular formula C45H51FN6O9S and a molecular weight of 871.00 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID51036033
Molecular FormulaC45H51FN6O9S
Molecular Weight871.00 g/mol
Exact Mass870.34
IUPAC Namecyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC6CCCC6)C(=O)N5C4)nc(-c4ccc(C)c(F)c4)nc3c2c1
InChIInChI=1S/C45H51FN6O9S/c1-25-14-19-36-32(20-25)37-38(61-36)41(49-39(48-37)27-16-15-26(2)33(46)21-27)59-30-22-35-40(53)50-45(43(55)51-62(57,58)31-17-18-31)23-28(45)10-6-4-3-5-7-13-34(42(54)52(35)24-30)47-44(56)60-29-11-8-9-12-29/h6,10,14-16,19-21,28-31,34-35H,3-5,7-9,11-13,17-18,22-24H2,1-2H3,(H,47,56)(H,50,53)(H,51,55)/b10-6-/t28-,30-,34+,35+,45-/m1/s1
InChIKeyVKPKZXHLNLUKGP-RTOZVTKQSA-N
XLogP6.19
TPSA199.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.00
LogP ≤ 56.19
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)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 51036033) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC6CCCC6)C(=O)N5C4)nc(-c4ccc(C)c(F)c4)nc3c2c1.
What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is VKPKZXHLNLUKGP-RTOZVTKQSA-N. The full InChI is InChI=1S/C45H51FN6O9S/c1-25-14-19-36-32(20-25)37-38(61-36)41(49-39(48-37)27-16-15-26(2)33(46)21-27)59-30-22-35-40(53)50-45(43(55)51-62(57,58)31-17-18-31)23-28(45)10-6-4-3-5-7-13-34(42(54)52(35)24-30)47-44(56)60-29-11-8-9-12-29/h6,10,14-16,19-21,28-31,34-35H,3-5,7-9,11-13,17-18,22-24H2,1-2H3,(H,47,56)(H,50,53)(H,51,55)/b10-6-/t28-,30-,34+,35+,45-/m1/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-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 871.00 g/mol, XLogP of 6.19, 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)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-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 51036033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).