About (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate (PubChem CID 158806634) has the molecular formula C132H142F9N19O27S3
and a molecular weight of 2693.88 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate.
Frequently Asked Questions
What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate (CID 158806634) is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)C2CCCC2)C(=O)N2C[C@H](Oc4nc(-c5ccc(C(F)(F)F)cc5)nc5c4oc4ccccc45)C[C@H]2C(=O)N3)CC1.COC(=O)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ccccc34)CN2C1=O.Cc1nc(C(F)(F)F)ccc1-c1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2oc3ccccc3c2n1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate?
The InChIKey is IUDRLWCSVIJJHS-SILYMOHRSA-N. The full InChI is InChI=1S/C45H50F3N7O9S.C45H49F3N6O8S.C42H43F3N6O10S/c1-25-29(18-19-34(49-25)45(46,47)48)37-51-35-30-15-10-11-17-33(30)64-36(35)39(52-37)62-28-22-32-38(56)53-44(41(58)54-65(60,61)43(2)20-21-43)23-26(44)12-6-4-3-5-7-16-31(40(57)55(32)24-28)50-42(59)63-27-13-8-9-14-27;1-43(21-22-43)63(59,60)53-42(58)44-24-29(44)13-5-3-2-4-6-15-32(49-38(55)27-11-7-8-12-27)41(57)54-25-30(23-33(54)39(56)52-44)61-40-36-35(31-14-9-10-16-34(31)62-36)50-37(51-40)26-17-19-28(20-18-26)45(46,47)48;1-40(18-19-40)62(57,58)50-39(56)41-21-25(41)10-6-4-3-5-7-12-28(46-35(53)38(55)59-2)37(54)51-22-26(20-29(51)34(52)49-41)60-36-32-31(27-11-8-9-13-30(27)61-32)47-33(48-36)23-14-16-24(17-15-23)42(43,44)45/h6,10-12,15,17-19,26-28,31-32H,3-5,7-9,13-14,16,20-24H2,1-2H3,(H,50,59)(H,53,56)(H,54,58);5,9-10,13-14,16-20,27,29-30,32-33H,2-4,6-8,11-12,15,21-25H2,1H3,(H,49,55)(H,52,56)(H,53,58);6,8-11,13-17,25-26,28-29H,3-5,7,12,18-22H2,1-2H3,(H,46,53)(H,49,52)(H,50,56)/b12-6-;13-5-;10-6-/t26-,28-,31+,32+,44-;29-,30-,32+,33+,44-;25-,26-,28+,29+,41-/m111/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate?
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate has a molecular weight of 2693.88 g/mol, XLogP of 17.49, 23 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-14-(cyclopentanecarbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[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;methyl 2-[[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-2-oxoacetate is sourced from PubChem (CID 158806634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).