(9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one

C140H148F4N16O24 — CID 161480226

IUPAC(9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one
SMILESCCc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.CCc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.Cc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.Cc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1
InChIInChI=1S/C36H39FN4O6.2C35H37FN4O6.C34H35FN4O6/c1-7-21-16-45-32(38-21)27-30-36-22-15-20(37)9-10-24(22)39-34(36)46-26-11-8-18(13-23(26)36)12-19(14-25(42)28(43)17(2)3)31(44)41-29(35(4,5)6)33(40-27)47-30;1-16(2)27(42)24(41)13-19-11-18-7-10-25-22(12-18)35(21-14-20(36)8-9-23(21)38-33(35)45-25)29-26(31-37-17(3)15-44-31)39-32(46-29)28(34(4,5)6)40-30(19)43;1-6-21-15-44-32(37-21)28-30-35-22-14-20(36)8-9-24(22)38-34(35)45-26-10-7-18(12-23(26)35)11-19(13-25(41)29(42)17(4)5)31(43)39-27(16(2)3)33(40-28)46-30;1-15(2)26-32-39-27(31-36-17(5)14-43-31)29(45-32)34-21-13-20(35)7-8-23(21)37-33(34)44-25-9-6-18(11-22(25)34)10-19(30(42)38-26)12-24(40)28(41)16(3)4/h8-11,13,15-17,19,28-29,34,39,43H,7,12,14H2,1-6H3,(H,41,44);7-10,12,14-16,19,27-28,33,38,42H,11,13H2,1-6H3,(H,40,43);7-10,12,14-17,19,27,29,34,38,42H,6,11,13H2,1-5H3,(H,39,43);6-9,11,13-16,19,26,28,33,37,41H,10,12H2,1-5H3,(H,38,42)/t19?,28-,29+,34-,36?;19?,27-,28+,33-,35?;19?,27-,29-,34-,35?;19?,26-,28-,33-,34?/m0000/s1
InChIKeyWEGJALOZYHYKPU-ZOXWOGHDSA-N
MW2514.80 g/mol
LogP22.16
Rot. Bonds24

About (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one

(9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one (PubChem CID 161480226) has the molecular formula C140H148F4N16O24 and a molecular weight of 2514.80 g/mol. Its IUPAC name is (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one.

Molecular Properties

Compound Name(9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one
PubChem CID161480226
Molecular FormulaC140H148F4N16O24
Molecular Weight2514.80 g/mol
Exact Mass2513.08
IUPAC Name(9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one
SMILESCCc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.CCc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.Cc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.Cc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1
InChIInChI=1S/C36H39FN4O6.2C35H37FN4O6.C34H35FN4O6/c1-7-21-16-45-32(38-21)27-30-36-22-15-20(37)9-10-24(22)39-34(36)46-26-11-8-18(13-23(26)36)12-19(14-25(42)28(43)17(2)3)31(44)41-29(35(4,5)6)33(40-27)47-30;1-16(2)27(42)24(41)13-19-11-18-7-10-25-22(12-18)35(21-14-20(36)8-9-23(21)38-33(35)45-25)29-26(31-37-17(3)15-44-31)39-32(46-29)28(34(4,5)6)40-30(19)43;1-6-21-15-44-32(37-21)28-30-35-22-14-20(36)8-9-24(22)38-34(35)45-26-10-7-18(12-23(26)35)11-19(13-25(41)29(42)17(4)5)31(43)39-27(16(2)3)33(40-28)46-30;1-15(2)26-32-39-27(31-36-17(5)14-43-31)29(45-32)34-21-13-20(35)7-8-23(21)37-33(34)44-25-9-6-18(11-22(25)34)10-19(30(42)38-26)12-24(40)28(41)16(3)4/h8-11,13,15-17,19,28-29,34,39,43H,7,12,14H2,1-6H3,(H,41,44);7-10,12,14-16,19,27-28,33,38,42H,11,13H2,1-6H3,(H,40,43);7-10,12,14-17,19,27,29,34,38,42H,6,11,13H2,1-5H3,(H,39,43);6-9,11,13-16,19,26,28,33,37,41H,10,12H2,1-5H3,(H,38,42)/t19?,28-,29+,34-,36?;19?,27-,28+,33-,35?;19?,27-,29-,34-,35?;19?,26-,28-,33-,34?/m0000/s1
InChIKeyWEGJALOZYHYKPU-ZOXWOGHDSA-N
XLogP22.16
TPSA558.88 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002514.80
LogP ≤ 522.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Analyze (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
CID 160873630
(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
CID 162232989
(2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
CID 163411940
[2-[(1S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate
CID 157429986
methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl]carbamate
CID 148662269
N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide
CID 160729939
2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carbonitrile
CID 158378916
methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
CID 158273578
(2S)-N-[(1S,9R,19S)-19-tert-butyl-22-(4-cyano-1,3-oxazol-2-yl)-4-fluoro-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
CID 130460542
methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
CID 70935376
methyl 2-[(1S,9R,16S,19S)-16-amino-4-fluoro-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
CID 123368114
[2-[19-tert-butyl-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate
CID 70935413

Frequently Asked Questions

What is the IUPAC name of (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one?
The IUPAC name of (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one (CID 161480226) is (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one.
What is the SMILES notation for (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one?
The canonical SMILES for (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one is CCc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.CCc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.Cc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.Cc1coc(-c2nc3oc2C24c5cc(F)ccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.
What is the InChIKey of (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one?
The InChIKey is WEGJALOZYHYKPU-ZOXWOGHDSA-N. The full InChI is InChI=1S/C36H39FN4O6.2C35H37FN4O6.C34H35FN4O6/c1-7-21-16-45-32(38-21)27-30-36-22-15-20(37)9-10-24(22)39-34(36)46-26-11-8-18(13-23(26)36)12-19(14-25(42)28(43)17(2)3)31(44)41-29(35(4,5)6)33(40-27)47-30;1-16(2)27(42)24(41)13-19-11-18-7-10-25-22(12-18)35(21-14-20(36)8-9-23(21)38-33(35)45-25)29-26(31-37-17(3)15-44-31)39-32(46-29)28(34(4,5)6)40-30(19)43;1-6-21-15-44-32(37-21)28-30-35-22-14-20(36)8-9-24(22)38-34(35)45-26-10-7-18(12-23(26)35)11-19(13-25(41)29(42)17(4)5)31(43)39-27(16(2)3)33(40-28)46-30;1-15(2)26-32-39-27(31-36-17(5)14-43-31)29(45-32)34-21-13-20(35)7-8-23(21)37-33(34)44-25-9-6-18(11-22(25)34)10-19(30(42)38-26)12-24(40)28(41)16(3)4/h8-11,13,15-17,19,28-29,34,39,43H,7,12,14H2,1-6H3,(H,41,44);7-10,12,14-16,19,27-28,33,38,42H,11,13H2,1-6H3,(H,40,43);7-10,12,14-17,19,27,29,34,38,42H,6,11,13H2,1-5H3,(H,39,43);6-9,11,13-16,19,26,28,33,37,41H,10,12H2,1-5H3,(H,38,42)/t19?,28-,29+,34-,36?;19?,27-,28+,33-,35?;19?,27-,29-,34-,35?;19?,26-,28-,33-,34?/m0000/s1.
What are the key properties of (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one?
(9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one has a molecular weight of 2514.80 g/mol, XLogP of 22.16, 24 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,19S)-19-tert-butyl-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-19-tert-butyl-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-22-(4-ethyl-1,3-oxazol-2-yl)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one;(9S,19S)-4-fluoro-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-17-one is sourced from PubChem (CID 161480226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).