benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate

C189H309N23O63 — CID 167550715

IUPACbenzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate
SMILESCC(=O)OCC1O[C@H](OCCCCC(=O)CCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)NC(=O)CCCC(=O)NCCCNC(=O)CCNc2nc(NCCC(=O)NCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCCC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)nc(N3CCN(C(=O)CCCC(=O)OCc4ccccc4)CC3)n2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C189H309N23O63/c1-122-128(7)173(264-140(19)219)179(270-149(122)110-257-134(13)213)251-97-38-30-57-147(225)55-28-36-77-190-163(235)71-103-245-116-188(118-247-105-73-165(237)200-87-49-79-192-155(227)59-32-40-99-253-181-175(266-142(21)221)130(9)124(3)151(272-181)112-259-136(15)215,119-248-106-74-166(238)201-88-50-80-193-156(228)60-33-41-100-254-182-176(267-143(22)222)131(10)125(4)152(273-182)113-260-137(16)216)209-169(241)65-44-63-159(231)196-83-47-85-198-161(233)69-91-204-185-206-186(208-187(207-185)212-95-93-211(94-96-212)171(243)67-46-68-172(244)263-109-146-53-26-25-27-54-146)205-92-70-162(234)199-86-48-84-197-160(232)64-45-66-170(242)210-189(117-246-104-72-164(236)191-78-37-29-56-148(226)58-31-39-98-252-180-174(265-141(20)220)129(8)123(2)150(271-180)111-258-135(14)214,120-249-107-75-167(239)202-89-51-81-194-157(229)61-34-42-101-255-183-177(268-144(23)223)132(11)126(5)153(274-183)114-261-138(17)217)121-250-108-76-168(240)203-90-52-82-195-158(230)62-35-43-102-256-184-178(269-145(24)224)133(12)127(6)154(275-184)115-262-139(18)218/h25-27,53-54,122-133,149-154,173-184H,28-52,55-121H2,1-24H3,(H,190,235)(H,191,236)(H,192,227)(H,193,228)(H,194,229)(H,195,230)(H,196,231)(H,197,232)(H,198,233)(H,199,234)(H,200,237)(H,201,238)(H,202,239)(H,203,240)(H,209,241)(H,210,242)(H2,204,205,206,207,208)/t122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,149?,150?,151?,152?,153?,154?,173?,174?,175?,176?,177?,178?,179-,180-,181-,182-,183-,184-,188?,189?/m0/s1
InChIKeyYSYHJGWPAGNURE-JTCFSMRMSA-N
MW3911.65 g/mol
LogP9.05
Rot. Bonds143

About benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate

benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 167550715) has the molecular formula C189H309N23O63 and a molecular weight of 3911.65 g/mol. Its IUPAC name is benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate
PubChem CID167550715
Molecular FormulaC189H309N23O63
Molecular Weight3911.65 g/mol
Exact Mass3909.17
IUPAC Namebenzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate
SMILESCC(=O)OCC1O[C@H](OCCCCC(=O)CCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)NC(=O)CCCC(=O)NCCCNC(=O)CCNc2nc(NCCC(=O)NCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCCC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)nc(N3CCN(C(=O)CCCC(=O)OCc4ccccc4)CC3)n2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C189H309N23O63/c1-122-128(7)173(264-140(19)219)179(270-149(122)110-257-134(13)213)251-97-38-30-57-147(225)55-28-36-77-190-163(235)71-103-245-116-188(118-247-105-73-165(237)200-87-49-79-192-155(227)59-32-40-99-253-181-175(266-142(21)221)130(9)124(3)151(272-181)112-259-136(15)215,119-248-106-74-166(238)201-88-50-80-193-156(228)60-33-41-100-254-182-176(267-143(22)222)131(10)125(4)152(273-182)113-260-137(16)216)209-169(241)65-44-63-159(231)196-83-47-85-198-161(233)69-91-204-185-206-186(208-187(207-185)212-95-93-211(94-96-212)171(243)67-46-68-172(244)263-109-146-53-26-25-27-54-146)205-92-70-162(234)199-86-48-84-197-160(232)64-45-66-170(242)210-189(117-246-104-72-164(236)191-78-37-29-56-148(226)58-31-39-98-252-180-174(265-141(20)220)129(8)123(2)150(271-180)111-258-135(14)214,120-249-107-75-167(239)202-89-51-81-194-157(229)61-34-42-101-255-183-177(268-144(23)223)132(11)126(5)153(274-183)114-261-138(17)217)121-250-108-76-168(240)203-90-52-82-195-158(230)62-35-43-102-256-184-178(269-145(24)224)133(12)127(6)154(275-184)115-262-139(18)218/h25-27,53-54,122-133,149-154,173-184H,28-52,55-121H2,1-24H3,(H,190,235)(H,191,236)(H,192,227)(H,193,228)(H,194,229)(H,195,230)(H,196,231)(H,197,232)(H,198,233)(H,199,234)(H,200,237)(H,201,238)(H,202,239)(H,203,240)(H,209,241)(H,210,242)(H2,204,205,206,207,208)/t122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,149?,150?,151?,152?,153?,154?,173?,174?,175?,176?,177?,178?,179-,180-,181-,182-,183-,184-,188?,189?/m0/s1
InChIKeyYSYHJGWPAGNURE-JTCFSMRMSA-N
XLogP9.05
TPSA1094.06 Ų
H-Bond Donors18
H-Bond Acceptors69
Rotatable Bonds143
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003911.65
LogP ≤ 59.05
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1069

Analyze benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

[6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 170238525
benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate
CID 157293188
benzyl 4-[[1,3-bis[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-4-oxobutanoate
CID 157074054
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 155677056
[2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 158697666
[(3R,4R,6R)-6-[5-[3-[3-[3-[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-5-amino-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 118057037
[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid
CID 157226357
benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
CID 157118156
(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
CID 159579838
benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 168888452
5-[4-[4-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl-[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-6-[[13-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,9-dioxotridecyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid
CID 161202192

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate?
The IUPAC name of benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate (CID 167550715) is benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate.
What is the SMILES notation for benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate?
The canonical SMILES for benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate is CC(=O)OCC1O[C@H](OCCCCC(=O)CCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)NC(=O)CCCC(=O)NCCCNC(=O)CCNc2nc(NCCC(=O)NCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCCC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@H]3OC(COC(C)=O)[C@@H](C)[C@H](C)C3OC(C)=O)nc(N3CCN(C(=O)CCCC(=O)OCc4ccccc4)CC3)n2)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate?
The InChIKey is YSYHJGWPAGNURE-JTCFSMRMSA-N. The full InChI is InChI=1S/C189H309N23O63/c1-122-128(7)173(264-140(19)219)179(270-149(122)110-257-134(13)213)251-97-38-30-57-147(225)55-28-36-77-190-163(235)71-103-245-116-188(118-247-105-73-165(237)200-87-49-79-192-155(227)59-32-40-99-253-181-175(266-142(21)221)130(9)124(3)151(272-181)112-259-136(15)215,119-248-106-74-166(238)201-88-50-80-193-156(228)60-33-41-100-254-182-176(267-143(22)222)131(10)125(4)152(273-182)113-260-137(16)216)209-169(241)65-44-63-159(231)196-83-47-85-198-161(233)69-91-204-185-206-186(208-187(207-185)212-95-93-211(94-96-212)171(243)67-46-68-172(244)263-109-146-53-26-25-27-54-146)205-92-70-162(234)199-86-48-84-197-160(232)64-45-66-170(242)210-189(117-246-104-72-164(236)191-78-37-29-56-148(226)58-31-39-98-252-180-174(265-141(20)220)129(8)123(2)150(271-180)111-258-135(14)214,120-249-107-75-167(239)202-89-51-81-194-157(229)61-34-42-101-255-183-177(268-144(23)223)132(11)126(5)153(274-183)114-261-138(17)217)121-250-108-76-168(240)203-90-52-82-195-158(230)62-35-43-102-256-184-178(269-145(24)224)133(12)127(6)154(275-184)115-262-139(18)218/h25-27,53-54,122-133,149-154,173-184H,28-52,55-121H2,1-24H3,(H,190,235)(H,191,236)(H,192,227)(H,193,228)(H,194,229)(H,195,230)(H,196,231)(H,197,232)(H,198,233)(H,199,234)(H,200,237)(H,201,238)(H,202,239)(H,203,240)(H,209,241)(H,210,242)(H2,204,205,206,207,208)/t122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,149?,150?,151?,152?,153?,154?,173?,174?,175?,176?,177?,178?,179-,180-,181-,182-,183-,184-,188?,189?/m0/s1.
What are the key properties of benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate?
benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 3911.65 g/mol, XLogP of 9.05, 143 rotatable bonds, 18 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-[4,6-bis[[3-[3-[[5-[[1-[3-[[9-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoyl]amino]propylamino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 167550715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).