ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C173H221F3N24O35S — CID 158437996

IUPACethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCCOC(=O)c1ccc(CC(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)c(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)c(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCSC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1
InChIInChI=1S/C45H58N6O11.2C43H55FN6O8.C42H53FN6O8S/c1-6-61-44(59)31-15-13-29(14-16-31)21-37(53)47-33(20-30-11-9-10-25(2)18-30)39(54)48-38-28(5)62-45(60)36-19-26(3)23-50(36)41(56)27(4)46-40(55)34-12-7-8-17-49(34)42(57)35-22-32(52)24-51(35)43(38)58;2*1-24-10-8-11-29(18-24)21-32(46-36(51)22-30-15-14-26(3)31(44)20-30)38(52)47-37-28(5)58-43(57)35-19-25(2)23-50(35)40(54)27(4)45-39(53)33-12-6-7-16-48(33)41(55)34-13-9-17-49(34)42(37)56;1-23-8-6-9-28(16-23)19-31(45-35(50)20-29-12-11-24(2)17-30(29)43)37(51)46-36-27(5)57-42(56)33-18-25(3)21-49(33)39(53)26(4)44-38(52)34-22-58-15-14-48(34)40(54)32-10-7-13-47(32)41(36)55/h9-11,13-16,18,26-28,32-36,38,52H,6-8,12,17,19-24H2,1-5H3,(H,46,55)(H,47,53)(H,48,54);2*8,10-11,14-15,18,20,25,27-28,32-35,37H,6-7,9,12-13,16-17,19,21-23H2,1-5H3,(H,45,53)(H,46,51)(H,47,52);6,8-9,11-12,16-17,25-27,31-34,36H,7,10,13-15,18-22H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/t26-,27+,28+,32-,33+,34+,35+,36+,38+;2*25-,27+,28+,32+,33+,34+,35+,37+;25-,26+,27+,31+,32+,33+,34+,36+/m1111/s1
InChIKeyHCLTXGLARXKQRN-IBQPVRBOSA-N
MW3285.86 g/mol
LogP7.29
Rot. Bonds30

About ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 158437996) has the molecular formula C173H221F3N24O35S and a molecular weight of 3285.86 g/mol. Its IUPAC name is ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

Compound Nameethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID158437996
Molecular FormulaC173H221F3N24O35S
Molecular Weight3285.86 g/mol
Exact Mass3283.59
IUPAC Nameethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESCCOC(=O)c1ccc(CC(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)c(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)c(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCSC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1
InChIInChI=1S/C45H58N6O11.2C43H55FN6O8.C42H53FN6O8S/c1-6-61-44(59)31-15-13-29(14-16-31)21-37(53)47-33(20-30-11-9-10-25(2)18-30)39(54)48-38-28(5)62-45(60)36-19-26(3)23-50(36)41(56)27(4)46-40(55)34-12-7-8-17-49(34)42(57)35-22-32(52)24-51(35)43(38)58;2*1-24-10-8-11-29(18-24)21-32(46-36(51)22-30-15-14-26(3)31(44)20-30)38(52)47-37-28(5)58-43(57)35-19-25(2)23-50(35)40(54)27(4)45-39(53)33-12-6-7-16-48(33)41(55)34-13-9-17-49(34)42(37)56;1-23-8-6-9-28(16-23)19-31(45-35(50)20-29-12-11-24(2)17-30(29)43)37(51)46-36-27(5)57-42(56)33-18-25(3)21-49(33)39(53)26(4)44-38(52)34-22-58-15-14-48(34)40(54)32-10-7-13-47(32)41(36)55/h9-11,13-16,18,26-28,32-36,38,52H,6-8,12,17,19-24H2,1-5H3,(H,46,55)(H,47,53)(H,48,54);2*8,10-11,14-15,18,20,25,27-28,32-35,37H,6-7,9,12-13,16-17,19,21-23H2,1-5H3,(H,45,53)(H,46,51)(H,47,52);6,8-9,11-12,16-17,25-27,31-34,36H,7,10,13-15,18-22H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/t26-,27+,28+,32-,33+,34+,35+,36+,38+;2*25-,27+,28+,32+,33+,34+,35+,37+;25-,26+,27+,31+,32+,33+,34+,36+/m1111/s1
InChIKeyHCLTXGLARXKQRN-IBQPVRBOSA-N
XLogP7.29
TPSA744.65 Ų
H-Bond Donors13
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003285.86
LogP ≤ 57.29
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1036

Analyze ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide with MolForge

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Related Compounds

(2S)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(E,3Z)-3-ethylidene-4-fluoro-N-[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]hept-4-enamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide
CID 161214925
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(3-methylphenyl)acetyl]amino]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(3-methylphenyl)acetyl]amino]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide
CID 157362054
(2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 159675026
(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 147955110
(2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 158351750
(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide
CID 158033308
(2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 134322004
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 134321701
(2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 147300022
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-phenyl-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 152843409
(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,4S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-(4-methylphenyl)acetyl]amino]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,9S,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(3S,4S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
CID 159508866
(2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 134321744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The IUPAC name of ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 158437996) is ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.
What is the SMILES notation for ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The canonical SMILES for ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is CCOC(=O)c1ccc(CC(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)c(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)c(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCSC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.
What is the InChIKey of ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is HCLTXGLARXKQRN-IBQPVRBOSA-N. The full InChI is InChI=1S/C45H58N6O11.2C43H55FN6O8.C42H53FN6O8S/c1-6-61-44(59)31-15-13-29(14-16-31)21-37(53)47-33(20-30-11-9-10-25(2)18-30)39(54)48-38-28(5)62-45(60)36-19-26(3)23-50(36)41(56)27(4)46-40(55)34-12-7-8-17-49(34)42(57)35-22-32(52)24-51(35)43(38)58;2*1-24-10-8-11-29(18-24)21-32(46-36(51)22-30-15-14-26(3)31(44)20-30)38(52)47-37-28(5)58-43(57)35-19-25(2)23-50(35)40(54)27(4)45-39(53)33-12-6-7-16-48(33)41(55)34-13-9-17-49(34)42(37)56;1-23-8-6-9-28(16-23)19-31(45-35(50)20-29-12-11-24(2)17-30(29)43)37(51)46-36-27(5)57-42(56)33-18-25(3)21-49(33)39(53)26(4)44-38(52)34-22-58-15-14-48(34)40(54)32-10-7-13-47(32)41(36)55/h9-11,13-16,18,26-28,32-36,38,52H,6-8,12,17,19-24H2,1-5H3,(H,46,55)(H,47,53)(H,48,54);2*8,10-11,14-15,18,20,25,27-28,32-35,37H,6-7,9,12-13,16-17,19,21-23H2,1-5H3,(H,45,53)(H,46,51)(H,47,52);6,8-9,11-12,16-17,25-27,31-34,36H,7,10,13-15,18-22H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/t26-,27+,28+,32-,33+,34+,35+,36+,38+;2*25-,27+,28+,32+,33+,34+,35+,37+;25-,26+,27+,31+,32+,33+,34+,36+/m1111/s1.
What are the key properties of ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 3285.86 g/mol, XLogP of 7.29, 30 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(2S)-1-[[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]benzoate;bis((2S)-2-[[2-(3-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide);(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)-N-[(3S,9S,10S,13S,15R,19S,22R)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 158437996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).