(3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide

C175H238FN35O24 — CID 167613052

About (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide

(3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide (PubChem CID 167613052) has the molecular formula C175H238FN35O24 and a molecular weight of 3235.05 g/mol. Its IUPAC name is (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide.

Molecular Properties

• Compound Name: (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide
• PubChem CID: 167613052
• Molecular Formula: C175H238FN35O24
• Molecular Weight: 3235.05 g/mol
• Exact Mass: 3232.85
• IUPAC Name: (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide
• SMILES: CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCC(=O)CCCn3nc(C)c4c3CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc-4cnc3N)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.[C-]#[N+]c1nn(CCNC(=O)CCCCCCCCC(=O)NC2CC(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@H](CC)c3ccccc3)C2)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCCCCCCCN[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2
• InChI: InChI=1S/C63H83FN10O11.C57H78N12O7.C55H77N13O6/c1-39-55-52-36-67-57(65)60(69-52)85-41(3)50-35-45(64)19-21-49(50)61(78)72(8)38-54(55)74(71-39)23-12-15-46(75)22-24-80-25-26-81-27-28-82-29-30-83-31-32-84-47-20-18-43-34-53(59(77)68-51-17-11-14-42-13-9-10-16-48(42)51)73(37-44(43)33-47)62(79)56(63(4,5)6)70-58(76)40(2)66-7;1-11-43(37-21-17-16-18-22-37)64-54(74)42-31-38(30-41(42)49(72)50(57(5,6)7)66-53(73)35(3)59-8)63-47(71)24-20-15-13-12-14-19-23-46(70)61-27-28-69-45-33-68(10)56(75)39-26-25-34(2)29-40(39)36(4)76-55-51(58)62-32-44(65-55)48(45)52(60-9)67-69;1-11-41(37-21-17-16-18-22-37)62-51(71)43-30-38(32-67(43)54(73)47(55(5,6)7)64-50(70)35(3)57-8)59-26-20-15-13-12-14-19-23-45(69)60-27-28-68-44-33-66(10)53(72)39-25-24-34(2)29-40(39)36(4)74-52-48(56)61-31-42(63-52)46(44)49(58-9)65-68/h9-10,13,16,18-21,33,35-36,40-41,51,53,56,66H,11-12,14-15,17,22-32,34,37-38H2,1-8H3,(H2,65,67)(H,68,77)(H,70,76);16-18,21-22,25-26,29,32,35-36,38,41-43,50,59H,11-15,19-20,23-24,27-28,30-31,33H2,1-8,10H3,(H2,58,62)(H,61,70)(H,63,71)(H,64,74)(H,66,73);16-18,21-22,24-25,29,31,35-36,38,41,43,47,57,59H,11-15,19-20,23,26-28,30,32-33H2,1-8,10H3,(H2,56,61)(H,60,69)(H,62,71)(H,64,70)/t40-,41-,51+,53-,56+;35-,36+,38?,41?,42+,43+,50+;35-,36+,38-,41+,43-,47+/m100/s1
• InChIKey: LINXAEWJWLZWPE-RHLTYLQVSA-N
• XLogP: 20.12
• TPSA: 737.13 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 69
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3235.05
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide?

The IUPAC name of (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide (CID 167613052) is (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide.

What is the SMILES notation for (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide?

The canonical SMILES for (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCC(=O)CCCn3nc(C)c4c3CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc-4cnc3N)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.[C-]#[N+]c1nn(CCNC(=O)CCCCCCCCC(=O)NC2CC(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@H](CC)c3ccccc3)C2)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCCCCCCCN[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.

What is the InChIKey of (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide?

The InChIKey is LINXAEWJWLZWPE-RHLTYLQVSA-N. The full InChI is InChI=1S/C63H83FN10O11.C57H78N12O7.C55H77N13O6/c1-39-55-52-36-67-57(65)60(69-52)85-41(3)50-35-45(64)19-21-49(50)61(78)72(8)38-54(55)74(71-39)23-12-15-46(75)22-24-80-25-26-81-27-28-82-29-30-83-31-32-84-47-20-18-43-34-53(59(77)68-51-17-11-14-42-13-9-10-16-48(42)51)73(37-44(43)33-47)62(79)56(63(4,5)6)70-58(76)40(2)66-7;1-11-43(37-21-17-16-18-22-37)64-54(74)42-31-38(30-41(42)49(72)50(57(5,6)7)66-53(73)35(3)59-8)63-47(71)24-20-15-13-12-14-19-23-46(70)61-27-28-69-45-33-68(10)56(75)39-26-25-34(2)29-40(39)36(4)76-55-51(58)62-32-44(65-55)48(45)52(60-9)67-69;1-11-41(37-21-17-16-18-22-37)62-51(71)43-30-38(32-67(43)54(73)47(55(5,6)7)64-50(70)35(3)57-8)59-26-20-15-13-12-14-19-23-45(69)60-27-28-68-44-33-66(10)53(72)39-25-24-34(2)29-40(39)36(4)74-52-48(56)61-31-42(63-52)46(44)49(58-9)65-68/h9-10,13,16,18-21,33,35-36,40-41,51,53,56,66H,11-12,14-15,17,22-32,34,37-38H2,1-8H3,(H2,65,67)(H,68,77)(H,70,76);16-18,21-22,25-26,29,32,35-36,38,41-43,50,59H,11-15,19-20,23-24,27-28,30-31,33H2,1-8,10H3,(H2,58,62)(H,61,70)(H,63,71)(H,64,74)(H,66,73);16-18,21-22,24-25,29,31,35-36,38,41,43,47,57,59H,11-15,19-20,23,26-28,30,32-33H2,1-8,10H3,(H2,56,61)(H,60,69)(H,62,71)(H,64,70)/t40-,41-,51+,53-,56+;35-,36+,38?,41?,42+,43+,50+;35-,36+,38-,41+,43-,47+/m100/s1.

What are the key properties of (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide?

(3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide has a molecular weight of 3235.05 g/mol, XLogP of 20.12, 69 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[2-[2-[2-[2-[6-[(16R)-19-amino-13-fluoro-3,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-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;(2S,4S)-4-[[9-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-9-oxononyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-N'-[(4R)-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1-phenylpropyl]carbamoyl]cyclopentyl]decanediamide is sourced from PubChem (CID 167613052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).