N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide
C151H212F3N27O27S3 — CID 158211038
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5CC(=O)N[C@@H]54)c3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(CC(=O)/C=C/CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2F)c1
InChIInChI=1S/C52H75FN10O8S.C50H68F2N8O10S.C49H69N9O9S/c1-38-13-7-15-40(33-38)58-50-43(53)36-57-51(62-50)59-41-16-8-14-39(34-41)35-42(64)17-10-26-63(2)25-6-5-22-54-47(66)20-9-21-48(67)56-24-12-28-70-30-32-71-31-29-69-27-11-23-55-46(65)19-4-3-18-45-49-44(37-72-45)60-52(68)61-49;1-2-45(62)56-35-10-5-11-36(30-35)57-49-41(52)33-55-50(60-49)58-37-17-18-43(40(51)31-37)70-29-28-66-21-7-13-38(61)12-6-16-47(64)54-20-9-23-68-25-27-69-26-24-67-22-8-19-53-46(63)15-4-3-14-44-39-32-48(65)59-42(39)34-71-44;1-3-42(59)54-37-12-6-13-38(31-37)55-48-35(2)33-53-49(58-48)56-39-14-7-15-40(32-39)67-25-11-22-52-45(62)19-8-18-44(61)51-21-10-24-65-27-29-66-28-26-64-23-9-20-50-43(60)17-5-4-16-41-47-36(34-68-41)30-46(63)57-47/h7-8,10,13-17,33-34,36,44-45,49H,3-6,9,11-12,18-32,35,37H2,1-2H3,(H,54,66)(H,55,65)(H,56,67)(H2,60,61,68)(H2,57,58,59,62);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,53,63)(H,54,64)(H,56,62)(H,59,65)(H2,55,57,58,60);3,6-7,12-15,31-33,36,41,47H,1,4-5,8-11,16-30,34H2,2H3,(H,50,60)(H,51,61)(H,52,62)(H,54,59)(H,57,63)(H2,53,55,56,58)/b17-10+;;/t44-,45-,49-;39-,42-,44-;36-,41-,47-/m000/s1
InChIKeyGCBSRRVZWXFTME-KUJIIUFZSA-N
MW2990.71 g/mol
LogP18.09
Rot. Bonds108
About N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide (PubChem CID 158211038) has the molecular formula C151H212F3N27O27S3 and a molecular weight of 2990.71 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide.
Molecular Properties
| Compound Name | N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide |
|---|---|
| PubChem CID | 158211038 |
| Molecular Formula | C151H212F3N27O27S3 |
| Molecular Weight | 2990.71 g/mol |
| Exact Mass | 2988.52 |
| IUPAC Name | N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide |
| SMILES | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5CC(=O)N[C@@H]54)c3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(CC(=O)/C=C/CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2F)c1 |
| InChI | InChI=1S/C52H75FN10O8S.C50H68F2N8O10S.C49H69N9O9S/c1-38-13-7-15-40(33-38)58-50-43(53)36-57-51(62-50)59-41-16-8-14-39(34-41)35-42(64)17-10-26-63(2)25-6-5-22-54-47(66)20-9-21-48(67)56-24-12-28-70-30-32-71-31-29-69-27-11-23-55-46(65)19-4-3-18-45-49-44(37-72-45)60-52(68)61-49;1-2-45(62)56-35-10-5-11-36(30-35)57-49-41(52)33-55-50(60-49)58-37-17-18-43(40(51)31-37)70-29-28-66-21-7-13-38(61)12-6-16-47(64)54-20-9-23-68-25-27-69-26-24-67-22-8-19-53-46(63)15-4-3-14-44-39-32-48(65)59-42(39)34-71-44;1-3-42(59)54-37-12-6-13-38(31-37)55-48-35(2)33-53-49(58-48)56-39-14-7-15-40(32-39)67-25-11-22-52-45(62)19-8-18-44(61)51-21-10-24-65-27-29-66-28-26-64-23-9-20-50-43(60)17-5-4-16-41-47-36(34-68-41)30-46(63)57-47/h7-8,10,13-17,33-34,36,44-45,49H,3-6,9,11-12,18-32,35,37H2,1-2H3,(H,54,66)(H,55,65)(H,56,67)(H2,60,61,68)(H2,57,58,59,62);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,53,63)(H,54,64)(H,56,62)(H,59,65)(H2,55,57,58,60);3,6-7,12-15,31-33,36,41,47H,1,4-5,8-11,16-30,34H2,2H3,(H,50,60)(H,51,61)(H,52,62)(H,54,59)(H,57,63)(H2,53,55,56,58)/b17-10+;;/t44-,45-,49-;39-,42-,44-;36-,41-,47-/m000/s1 |
| InChIKey | GCBSRRVZWXFTME-KUJIIUFZSA-N |
| XLogP | 18.09 |
| TPSA | 687.99 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 108 |
| Heavy Atoms | 211 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2990.71 |
| LogP ≤ 5 | 18.09 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 43 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide?
The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide (CID 158211038) is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide.
What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide?
The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5CC(=O)N[C@@H]54)c3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(CC(=O)/C=C/CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2F)c1.
What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide?
The InChIKey is GCBSRRVZWXFTME-KUJIIUFZSA-N. The full InChI is InChI=1S/C52H75FN10O8S.C50H68F2N8O10S.C49H69N9O9S/c1-38-13-7-15-40(33-38)58-50-43(53)36-57-51(62-50)59-41-16-8-14-39(34-41)35-42(64)17-10-26-63(2)25-6-5-22-54-47(66)20-9-21-48(67)56-24-12-28-70-30-32-71-31-29-69-27-11-23-55-46(65)19-4-3-18-45-49-44(37-72-45)60-52(68)61-49;1-2-45(62)56-35-10-5-11-36(30-35)57-49-41(52)33-55-50(60-49)58-37-17-18-43(40(51)31-37)70-29-28-66-21-7-13-38(61)12-6-16-47(64)54-20-9-23-68-25-27-69-26-24-67-22-8-19-53-46(63)15-4-3-14-44-39-32-48(65)59-42(39)34-71-44;1-3-42(59)54-37-12-6-13-38(31-37)55-48-35(2)33-53-49(58-48)56-39-14-7-15-40(32-39)67-25-11-22-52-45(62)19-8-18-44(61)51-21-10-24-65-27-29-66-28-26-64-23-9-20-50-43(60)17-5-4-16-41-47-36(34-68-41)30-46(63)57-47/h7-8,10,13-17,33-34,36,44-45,49H,3-6,9,11-12,18-32,35,37H2,1-2H3,(H,54,66)(H,55,65)(H,56,67)(H2,60,61,68)(H2,57,58,59,62);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,53,63)(H,54,64)(H,56,62)(H,59,65)(H2,55,57,58,60);3,6-7,12-15,31-33,36,41,47H,1,4-5,8-11,16-30,34H2,2H3,(H,50,60)(H,51,61)(H,52,62)(H,54,59)(H,57,63)(H2,53,55,56,58)/b17-10+;;/t44-,45-,49-;39-,42-,44-;36-,41-,47-/m000/s1.
What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide?
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide has a molecular weight of 2990.71 g/mol, XLogP of 18.09, 108 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide is sourced from PubChem (CID 158211038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158211038 — identifiers, structure, computed properties (public domain)
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