(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid)

C250H411F15N26O62 — CID 159967518

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid)

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159967518) has the molecular formula C250H411F15N26O62 and a molecular weight of 5058.13 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159967518
• Molecular Formula: C250H411F15N26O62
• Molecular Weight: 5058.13 g/mol
• Exact Mass: 5054.96
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC[C@H](C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](C)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)Cc1ccccc1)C(=O)NCCOCCON)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](C)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)Cc1ccccc1)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.NN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C124H202N12O27.C116H200N12O25.5C2HF3O2.H4N2/c1-25-87(11)114(132(21)121(148)99(83(3)4)81-106(139)112(85(7)8)130(17)18)89(13)75-110(143)134-54-37-46-102(134)116(152-23)91(15)104(137)79-95(77-93-39-29-27-30-40-93)118(145)126-51-58-156-63-67-161-71-69-159-65-61-154-56-48-108(141)125-50-36-35-45-101(120(147)128-53-60-158-73-74-163-136-123(150)97-43-33-34-44-98(97)124(136)151)129-109(142)49-57-155-62-66-160-70-72-162-68-64-157-59-52-127-119(146)96(78-94-41-31-28-32-42-94)80-105(138)92(16)117(153-24)103-47-38-55-135(103)111(144)76-90(14)115(88(12)26-2)133(22)122(149)100(84(5)6)82-107(140)113(86(9)10)131(19)20;1-25-83(11)108(125(21)115(140)93(79(3)4)77-100(131)106(81(7)8)123(17)18)85(13)71-104(135)127-50-35-42-96(127)110(142-23)87(15)98(129)75-91(73-89-37-29-27-30-38-89)112(137)119-47-54-146-59-63-151-67-65-149-61-57-144-52-44-102(133)118-46-34-33-41-95(114(139)121-49-56-148-69-70-153-117)122-103(134)45-53-145-58-62-150-66-68-152-64-60-147-55-48-120-113(138)92(74-90-39-31-28-32-40-90)76-99(130)88(16)111(143-24)97-43-36-51-128(97)105(136)72-86(14)109(84(12)26-2)126(22)116(141)94(80(5)6)78-101(132)107(82(9)10)124(19)20;5*3-2(4,5)1(6)7;1-2/h27-34,39-44,83-92,95-96,99-103,112-117H,25-26,35-38,45-82H2,1-24H3,(H,125,141)(H,126,145)(H,127,146)(H,128,147)(H,129,142);27-32,37-40,79-88,91-97,106-111H,25-26,33-36,41-78,117H2,1-24H3,(H,118,133)(H,119,137)(H,120,138)(H,121,139)(H,122,134);5*(H,6,7);1-2H2/t87-,88-,89+,90+,91-,92-,95+,96+,99-,100-,101-,102-,103-,112-,113-,114-,115-,116+,117+;83-,84-,85+,86+,87-,88-,91+,92+,93-,94-,95-,96-,97-,106-,107-,108-,109-,110+,111+;;;;;;/m00....../s1
• InChIKey: TYDKWWSKQSGDFU-CWIIXUTISA-N
• XLogP: 23.88
• TPSA: 1126.46 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 64
• Rotatable Bonds: 175
• Heavy Atoms: 353
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5058.13
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	64

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid) (CID 159967518) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid) is CC[C@H](C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](C)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)Cc1ccccc1)C(=O)NCCOCCON)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](C)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C)Cc1ccccc1)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.NN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is TYDKWWSKQSGDFU-CWIIXUTISA-N. The full InChI is InChI=1S/C124H202N12O27.C116H200N12O25.5C2HF3O2.H4N2/c1-25-87(11)114(132(21)121(148)99(83(3)4)81-106(139)112(85(7)8)130(17)18)89(13)75-110(143)134-54-37-46-102(134)116(152-23)91(15)104(137)79-95(77-93-39-29-27-30-40-93)118(145)126-51-58-156-63-67-161-71-69-159-65-61-154-56-48-108(141)125-50-36-35-45-101(120(147)128-53-60-158-73-74-163-136-123(150)97-43-33-34-44-98(97)124(136)151)129-109(142)49-57-155-62-66-160-70-72-162-68-64-157-59-52-127-119(146)96(78-94-41-31-28-32-42-94)80-105(138)92(16)117(153-24)103-47-38-55-135(103)111(144)76-90(14)115(88(12)26-2)133(22)122(149)100(84(5)6)82-107(140)113(86(9)10)131(19)20;1-25-83(11)108(125(21)115(140)93(79(3)4)77-100(131)106(81(7)8)123(17)18)85(13)71-104(135)127-50-35-42-96(127)110(142-23)87(15)98(129)75-91(73-89-37-29-27-30-38-89)112(137)119-47-54-146-59-63-151-67-65-149-61-57-144-52-44-102(133)118-46-34-33-41-95(114(139)121-49-56-148-69-70-153-117)122-103(134)45-53-145-58-62-150-66-68-152-64-60-147-55-48-120-113(138)92(74-90-39-31-28-32-40-90)76-99(130)88(16)111(143-24)97-43-36-51-128(97)105(136)72-86(14)109(84(12)26-2)126(22)116(141)94(80(5)6)78-101(132)107(82(9)10)124(19)20;5*3-2(4,5)1(6)7;1-2/h27-34,39-44,83-92,95-96,99-103,112-117H,25-26,35-38,45-82H2,1-24H3,(H,125,141)(H,126,145)(H,127,146)(H,128,147)(H,129,142);27-32,37-40,79-88,91-97,106-111H,25-26,33-36,41-78,117H2,1-24H3,(H,118,133)(H,119,137)(H,120,138)(H,121,139)(H,122,134);5*(H,6,7);1-2H2/t87-,88-,89+,90+,91-,92-,95+,96+,99-,100-,101-,102-,103-,112-,113-,114-,115-,116+,117+;83-,84-,85+,86+,87-,88-,91+,92+,93-,94-,95-,96-,97-,106-,107-,108-,109-,110+,111+;;;;;;/m00....../s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid)?

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 5058.13 g/mol, XLogP of 23.88, 175 rotatable bonds, 18 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-[2-[2-[2-[2-[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-benzyl-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3,5-dimethyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;hydrazine;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159967518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).