2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate)

C315H416Cl4N20O75S7 — CID 159732372

About 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate)

2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate) (PubChem CID 159732372) has the molecular formula C315H416Cl4N20O75S7 and a molecular weight of 6049.14 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate).

Molecular Properties

• Compound Name: 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate)
• PubChem CID: 159732372
• Molecular Formula: C315H416Cl4N20O75S7
• Molecular Weight: 6049.14 g/mol
• Exact Mass: 6042.62
• IUPAC Name: 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate)
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSCCCC(=O)CCCOCCOCCOCCOCCCC(=O)NCC(=O)N1Cc3ccccc3C#Cc3ccccc31)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSCCCC(=O)CCCOCCOCCOCCOCCCC(=O)NCC(=O)N1Cc3ccccc3C#Cc3ccccc31)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSCCCC(=O)CCCOCCOCCOCCOCCCC(=O)NCC(=O)N1Cc3ccccc3C#Cc3ccccc31)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(=O)CCCCC(NC(=O)[C@H](CCCCN)CC(=O)C(Cc4ccccc4)NC(=O)CCOCCOCCOCCOCCC(=O)NCC(=O)N4Cc5ccccc5C#CC5C=CC=CC54)C(=O)O)CC3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
• InChI: InChI=1S/C99H131ClN8O24S.3C72H95ClN4O17S2/c1-63-21-20-31-83(125-8)99(123)58-81(130-91(117)59-99)64(2)93-98(4,132-93)84(57-88(114)106(6)77-53-68(51-63)54-80(124-7)92(77)100)131-97(122)65(3)105(5)87(113)40-50-133-82-56-89(115)108(95(82)119)61-67-32-34-71(35-33-67)78(109)30-17-15-28-74(96(120)121)104-94(118)72(26-18-19-41-101)55-79(110)75(52-66-22-10-9-11-23-66)103-86(112)39-43-127-45-47-129-49-48-128-46-44-126-42-38-85(111)102-60-90(116)107-62-73-27-13-12-24-69(73)36-37-70-25-14-16-29-76(70)107;3*1-48-19-15-26-60(87-10)72(85)43-59(92-66(83)45-72)49(2)68-71(6,94-68)61(42-63(80)76(8)57-40-51(39-48)41-58(86-9)67(57)73)93-69(84)50(3)75(7)64(81)44-70(4,5)96-95-38-18-24-55(78)23-16-30-88-32-34-90-36-37-91-35-33-89-31-17-27-62(79)74-46-65(82)77-47-54-22-12-11-20-52(54)28-29-53-21-13-14-25-56(53)77/h9-14,16,20-25,27,29,31,53-54,64-65,67,70-72,74-76,81-84,93,123H,15,17-19,26,28,30,32-35,38-52,55-62,101H2,1-8H3,(H,102,111)(H,103,112)(H,104,118)(H,120,121);3*11-15,19-22,25-26,40-41,49-50,59-61,68,85H,16-18,23-24,27,30-39,42-47H2,1-10H3,(H,74,79)/b31-20-,63-21-;3*26-15-,48-19-/t64-,65+,67?,70?,71?,72-,74?,75?,76?,81+,82?,83-,84+,93+,98+,99-;3*49-,50+,59+,60-,61+,68+,71+,72-/m1111/s1
• InChIKey: NBJSEYFJDWAJBI-SEUNIQOMSA-N
• XLogP: 36.48
• TPSA: 1167.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 82
• Rotatable Bonds: 143
• Heavy Atoms: 421
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6049.14
LogP ≤ 5	36.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	82

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate)?

The IUPAC name of 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate) (CID 159732372) is 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate).

What is the SMILES notation for 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate)?

The canonical SMILES for 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate) is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSCCCC(=O)CCCOCCOCCOCCOCCCC(=O)NCC(=O)N1Cc3ccccc3C#Cc3ccccc31)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSCCCC(=O)CCCOCCOCCOCCOCCCC(=O)NCC(=O)N1Cc3ccccc3C#Cc3ccccc31)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSCCCC(=O)CCCOCCOCCOCCOCCCC(=O)NCC(=O)N1Cc3ccccc3C#Cc3ccccc31)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(=O)CCCCC(NC(=O)[C@H](CCCCN)CC(=O)C(Cc4ccccc4)NC(=O)CCOCCOCCOCCOCCC(=O)NCC(=O)N4Cc5ccccc5C#CC5C=CC=CC54)C(=O)O)CC3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.

What is the InChIKey of 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate)?

The InChIKey is NBJSEYFJDWAJBI-SEUNIQOMSA-N. The full InChI is InChI=1S/C99H131ClN8O24S.3C72H95ClN4O17S2/c1-63-21-20-31-83(125-8)99(123)58-81(130-91(117)59-99)64(2)93-98(4,132-93)84(57-88(114)106(6)77-53-68(51-63)54-80(124-7)92(77)100)131-97(122)65(3)105(5)87(113)40-50-133-82-56-89(115)108(95(82)119)61-67-32-34-71(35-33-67)78(109)30-17-15-28-74(96(120)121)104-94(118)72(26-18-19-41-101)55-79(110)75(52-66-22-10-9-11-23-66)103-86(112)39-43-127-45-47-129-49-48-128-46-44-126-42-38-85(111)102-60-90(116)107-62-73-27-13-12-24-69(73)36-37-70-25-14-16-29-76(70)107;3*1-48-19-15-26-60(87-10)72(85)43-59(92-66(83)45-72)49(2)68-71(6,94-68)61(42-63(80)76(8)57-40-51(39-48)41-58(86-9)67(57)73)93-69(84)50(3)75(7)64(81)44-70(4,5)96-95-38-18-24-55(78)23-16-30-88-32-34-90-36-37-91-35-33-89-31-17-27-62(79)74-46-65(82)77-47-54-22-12-11-20-52(54)28-29-53-21-13-14-25-56(53)77/h9-14,16,20-25,27,29,31,53-54,64-65,67,70-72,74-76,81-84,93,123H,15,17-19,26,28,30,32-35,38-52,55-62,101H2,1-8H3,(H,102,111)(H,103,112)(H,104,118)(H,120,121);3*11-15,19-22,25-26,40-41,49-50,59-61,68,85H,16-18,23-24,27,30-39,42-47H2,1-10H3,(H,74,79)/b31-20-,63-21-;3*26-15-,48-19-/t64-,65+,67?,70?,71?,72-,74?,75?,76?,81+,82?,83-,84+,93+,98+,99-;3*49-,50+,59+,60-,61+,68+,71+,72-/m1111/s1.

What are the key properties of 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate)?

2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate) has a molecular weight of 6049.14 g/mol, XLogP of 36.48, 143 rotatable bonds, 12 hydrogen bond donors, and 82 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-(4-aminobutyl)-5-[3-[2-[2-[2-[3-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-4,6,8,13,15-pentaen-10-yn-2-yl)-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-7-[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexyl]-7-oxoheptanoic acid;tris([(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[3-[[7-[2-[2-[2-[4-[[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]amino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]disulfanyl]-3-methylbutanoyl]-methylamino]propanoate) is sourced from PubChem (CID 159732372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).