(3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C184H228F3N31O29 — CID 167608947

About (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167608947) has the molecular formula C184H228F3N31O29 and a molecular weight of 3395.03 g/mol. Its IUPAC name is (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167608947
• Molecular Formula: C184H228F3N31O29
• Molecular Weight: 3395.03 g/mol
• Exact Mass: 3392.73
• IUPAC Name: (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)CCCn3nc4c(c3C#N)-c3cnc(C)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)N(C)CCn3nc4c(c3C#N)-c3cnc(C)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCC(=O)CCCn3nc4c(c3C#N)-c3cnc(C)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C64H81FN10O11.C60H74FN11O9.C60H73FN10O9/c1-40(67-7)59(77)71-58(64(4,5)6)63(80)74-38-45-33-48(20-18-44(45)34-55(74)60(78)69-52-17-11-14-43-13-9-10-16-49(43)52)85-32-31-84-30-29-83-28-27-82-26-25-81-24-22-47(76)15-12-23-75-56(36-66)57-53-37-68-41(2)61(70-53)86-42(3)51-35-46(65)19-21-50(51)62(79)73(8)39-54(57)72-75;1-36(63-7)55(74)67-54(60(4,5)6)59(77)71-34-41-29-43(19-17-40(41)30-50(71)56(75)65-47-16-12-14-39-13-10-11-15-44(39)47)80-28-27-79-26-25-78-24-21-52(73)69(8)22-23-72-51(32-62)53-48-33-64-37(2)57(66-48)81-38(3)46-31-42(61)18-20-45(46)58(76)70(9)35-49(53)68-72;1-36(63-7)55(73)67-54(60(4,5)6)59(76)70-34-41-29-44(20-18-40(41)30-51(70)56(74)65-48-17-11-14-39-13-9-10-16-45(39)48)79-28-27-78-26-25-77-24-22-43(72)15-12-23-71-52(32-62)53-49-33-64-37(2)57(66-49)80-38(3)47-31-42(61)19-21-46(47)58(75)69(8)35-50(53)68-71/h9-10,13,16,18-21,33,35,37,40,42,52,55,58,67H,11-12,14-15,17,22-32,34,38-39H2,1-8H3,(H,69,78)(H,71,77);10-11,13,15,17-20,29,31,33,36,38,47,50,54,63H,12,14,16,21-28,30,34-35H2,1-9H3,(H,65,75)(H,67,74);9-10,13,16,18-21,29,31,33,36,38,48,51,54,63H,11-12,14-15,17,22-28,30,34-35H2,1-8H3,(H,65,74)(H,67,73)/t40-,42-,52+,55-,58+;36-,38-,47+,50-,54+;36-,38-,48+,51-,54+/m111/s1
• InChIKey: KTSCNCJAQUXZNL-ICGJMYEHSA-N
• XLogP: 19.61
• TPSA: 718.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 47
• Rotatable Bonds: 65
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3395.03
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167608947) is (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)CCCn3nc4c(c3C#N)-c3cnc(C)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)N(C)CCn3nc4c(c3C#N)-c3cnc(C)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCC(=O)CCCn3nc4c(c3C#N)-c3cnc(C)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is KTSCNCJAQUXZNL-ICGJMYEHSA-N. The full InChI is InChI=1S/C64H81FN10O11.C60H74FN11O9.C60H73FN10O9/c1-40(67-7)59(77)71-58(64(4,5)6)63(80)74-38-45-33-48(20-18-44(45)34-55(74)60(78)69-52-17-11-14-43-13-9-10-16-49(43)52)85-32-31-84-30-29-83-28-27-82-26-25-81-24-22-47(76)15-12-23-75-56(36-66)57-53-37-68-41(2)61(70-53)86-42(3)51-35-46(65)19-21-50(51)62(79)73(8)39-54(57)72-75;1-36(63-7)55(74)67-54(60(4,5)6)59(77)71-34-41-29-43(19-17-40(41)30-50(71)56(75)65-47-16-12-14-39-13-10-11-15-44(39)47)80-28-27-79-26-25-78-24-21-52(73)69(8)22-23-72-51(32-62)53-48-33-64-37(2)57(66-48)81-38(3)46-31-42(61)18-20-45(46)58(76)70(9)35-49(53)68-72;1-36(63-7)55(73)67-54(60(4,5)6)59(76)70-34-41-29-44(20-18-40(41)30-51(70)56(74)65-48-17-11-14-39-13-9-10-16-45(39)48)79-28-27-78-26-25-77-24-22-43(72)15-12-23-71-52(32-62)53-49-33-64-37(2)57(66-49)80-38(3)47-31-42(61)19-21-46(47)58(75)69(8)35-50(53)68-71/h9-10,13,16,18-21,33,35,37,40,42,52,55,58,67H,11-12,14-15,17,22-32,34,38-39H2,1-8H3,(H,69,78)(H,71,77);10-11,13,15,17-20,29,31,33,36,38,47,50,54,63H,12,14,16,21-28,30,34-35H2,1-9H3,(H,65,75)(H,67,74);9-10,13,16,18-21,29,31,33,36,38,48,51,54,63H,11-12,14-15,17,22-28,30,34-35H2,1-8H3,(H,65,74)(H,67,73)/t40-,42-,52+,55-,58+;36-,38-,47+,50-,54+;36-,38-,48+,51-,54+/m111/s1.

What are the key properties of (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 3395.03 g/mol, XLogP of 19.61, 65 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[2-[2-[3-[2-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3R)-7-[2-[2-[2-[2-[6-[(16R)-3-cyano-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167608947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).