[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate

C205H285FN26O42S2 — CID 165094506

About [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate (PubChem CID 165094506) has the molecular formula C205H285FN26O42S2 and a molecular weight of 3868.81 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate.

Molecular Properties

• Compound Name: [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate
• PubChem CID: 165094506
• Molecular Formula: C205H285FN26O42S2
• Molecular Weight: 3868.81 g/mol
• Exact Mass: 3866.04
• IUPAC Name: [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate
• SMILES: CCNC(=O)c1cnc(N2CCN(CCOCCC(=O)N3CCN(c4ncc(CCC(=O)O[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)cn4)CC3)CC2)nc1.CCNC(=O)c1cnc(N2CCN(CCOCCC(=O)N3CCN(c4ncc(CCC(=O)O[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)cn4)CC3)CC2)nc1.CCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)c(C)c1.CCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)c(C)c1F
• InChI: InChI=1S/C79H120N10O17.C78H116N10O17.C24H24FN3O4S.C24H25N3O4S/c1-13-80-74(95)60-49-83-78(84-50-60)87-32-30-85(31-33-87)38-40-103-39-28-68(90)86-34-36-88(37-35-86)77-81-47-59(48-82-77)24-27-69(91)104-63-26-23-58(44-67(63)101-11)43-54(5)66-46-65(100-10)53(4)42-56(7)71(93)72(102-12)70(92)55(6)41-51(2)19-15-14-16-20-52(3)64(99-9)45-61-25-22-57(8)79(98,106-61)73(94)75(96)89-29-18-17-21-62(89)76(97)105-66;1-12-79-73(95)59-48-82-77(83-49-59)86-31-29-84(30-32-86)37-39-102-38-27-67(90)85-33-35-87(36-34-85)76-80-46-58(47-81-76)23-26-68(91)103-63-25-22-57(43-66(63)100-10)42-53(5)65-45-62(89)52(4)41-55(7)70(93)71(101-11)69(92)54(6)40-50(2)18-14-13-15-19-51(3)64(99-9)44-60-24-21-56(8)78(98,105-60)72(94)74(96)88-28-17-16-20-61(88)75(97)104-65;1-3-33(30,31)21-8-6-19(15(2)23(21)25)24(29)28-10-11-32-20-7-4-16(12-18(20)14-28)17-5-9-22(26)27-13-17;1-3-32(29,30)20-6-7-21(16(2)12-20)24(28)27-10-11-31-22-8-4-17(13-19(22)15-27)18-5-9-23(25)26-14-18/h14-16,19-20,42,47-51,53-55,57-58,61-67,71-72,93,98H,13,17-18,21-41,43-46H2,1-12H3,(H,80,95);13-15,18-19,41,46-50,52-54,56-57,60-61,63-66,70-71,93,98H,12,16-17,20-40,42-45H2,1-11H3,(H,79,95);4-9,12-13H,3,10-11,14H2,1-2H3,(H2,26,27);4-9,12-14H,3,10-11,15H2,1-2H3,(H2,25,26)/b16-14+,19-15-,52-20+,56-42+;15-13+,18-14-,51-19+,55-41+;;/t51-,53-,54-,55-,57-,58+,61+,62+,63-,64+,65-,66+,67-,71-,72+,79-;50-,52-,53-,54-,56-,57+,60+,61+,63-,64+,65+,66-,70-,71+,78-;;/m11../s1
• InChIKey: XGODGEZBUSGZAD-UOZIOLDPSA-N
• XLogP: 20.66
• TPSA: 840.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 60
• Rotatable Bonds: 49
• Heavy Atoms: 276
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3868.81
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate?

The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate (CID 165094506) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate.

What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate?

The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate is CCNC(=O)c1cnc(N2CCN(CCOCCC(=O)N3CCN(c4ncc(CCC(=O)O[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)cn4)CC3)CC2)nc1.CCNC(=O)c1cnc(N2CCN(CCOCCC(=O)N3CCN(c4ncc(CCC(=O)O[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)cn4)CC3)CC2)nc1.CCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)c(C)c1.CCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)c(C)c1F.

What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate?

The InChIKey is XGODGEZBUSGZAD-UOZIOLDPSA-N. The full InChI is InChI=1S/C79H120N10O17.C78H116N10O17.C24H24FN3O4S.C24H25N3O4S/c1-13-80-74(95)60-49-83-78(84-50-60)87-32-30-85(31-33-87)38-40-103-39-28-68(90)86-34-36-88(37-35-86)77-81-47-59(48-82-77)24-27-69(91)104-63-26-23-58(44-67(63)101-11)43-54(5)66-46-65(100-10)53(4)42-56(7)71(93)72(102-12)70(92)55(6)41-51(2)19-15-14-16-20-52(3)64(99-9)45-61-25-22-57(8)79(98,106-61)73(94)75(96)89-29-18-17-21-62(89)76(97)105-66;1-12-79-73(95)59-48-82-77(83-49-59)86-31-29-84(30-32-86)37-39-102-38-27-67(90)85-33-35-87(36-34-85)76-80-46-58(47-81-76)23-26-68(91)103-63-25-22-57(43-66(63)100-10)42-53(5)65-45-62(89)52(4)41-55(7)70(93)71(101-11)69(92)54(6)40-50(2)18-14-13-15-19-51(3)64(99-9)44-60-24-21-56(8)78(98,105-60)72(94)74(96)88-28-17-16-20-61(88)75(97)104-65;1-3-33(30,31)21-8-6-19(15(2)23(21)25)24(29)28-10-11-32-20-7-4-16(12-18(20)14-28)17-5-9-22(26)27-13-17;1-3-32(29,30)20-6-7-21(16(2)12-20)24(28)27-10-11-31-22-8-4-17(13-19(22)15-27)18-5-9-23(25)26-14-18/h14-16,19-20,42,47-51,53-55,57-58,61-67,71-72,93,98H,13,17-18,21-41,43-46H2,1-12H3,(H,80,95);13-15,18-19,41,46-50,52-54,56-57,60-61,63-66,70-71,93,98H,12,16-17,20-40,42-45H2,1-11H3,(H,79,95);4-9,12-13H,3,10-11,14H2,1-2H3,(H2,26,27);4-9,12-14H,3,10-11,15H2,1-2H3,(H2,25,26)/b16-14+,19-15-,52-20+,56-42+;15-13+,18-14-,51-19+,55-41+;;/t51-,53-,54-,55-,57-,58+,61+,62+,63-,64+,65-,66+,67-,71-,72+,79-;50-,52-,53-,54-,56-,57+,60+,61+,63-,64+,65+,66-,70-,71+,78-;;/m11../s1.

What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate?

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate has a molecular weight of 3868.81 g/mol, XLogP of 20.66, 49 rotatable bonds, 8 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-3-fluoro-2-methylphenyl)methanone;[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonyl-2-methylphenyl)methanone;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-[2-[4-[3-[2-[4-[5-(ethylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 165094506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).