About trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 160633048) has the molecular formula C122H162F4N12O27S3
and a molecular weight of 2400.89 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
Frequently Asked Questions
What is the IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 160633048) is trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C(F)F)[C@@H]1C.
What is the InChIKey of trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is RIEAAEQONQRGLK-CBNRGTLISA-N. The full InChI is InChI=1S/C41H54F2N4O9S.C41H56N4O9S.C40H52F2N4O9S/c1-22-32-21-47(34(22)30(48)20-41(19-26(41)35(42)43)38(51)46-57(52,53)40(5)14-15-40)37(50)25(39(2,3)4)18-33(49)55-31-16-23(31)10-8-7-9-11-28-36(56-32)45-29-17-24(54-6)12-13-27(29)44-28;1-7-25-20-41(25,39(49)44-55(50,51)27-14-15-27)21-32(46)36-23(2)34-22-45(36)38(48)28(40(3,4)5)19-35(47)53-33-17-24(33)11-9-8-10-12-30-37(54-34)43-31-18-26(52-6)13-16-29(31)42-30;1-21-32-20-46(34(21)30(47)19-40(18-26(40)35(41)42)38(50)45-56(51,52)24-12-13-24)37(49)25(39(2,3)4)17-33(48)54-31-15-22(31)9-7-6-8-10-28-36(55-32)44-29-16-23(53-5)11-14-27(29)43-28/h12-13,17,22-23,25-26,31-32,34-35H,7-11,14-16,18-21H2,1-6H3,(H,46,51);13,16,18,23-25,27-28,33-34,36H,7-12,14-15,17,19-22H2,1-6H3,(H,44,49);11,14,16,21-22,24-26,31-32,34-35H,6-10,12-13,15,17-20H2,1-5H3,(H,45,50)/t22-,23-,25-,26+,31-,32+,34+,41-;23-,24-,25-,28-,33-,34+,36+,41-;21-,22-,25-,26+,31-,32+,34+,40-/m111/s1.
What are the key properties of trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 2400.89 g/mol, XLogP of 16.05, 24 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 160633048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).