benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate

C161H251N15O78 — CID 154601770

IUPACbenzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate
SMILESCC(=O)N[C@H]1[C@H](OCCCNC(=O)CCOCCOCCOCCOCCNC(=O)COc2cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)cc(-c3cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)cc(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCCNC(=O)COc4ccc(-c5cc(OCC(=O)NCCN)cc(C(=O)OCc6ccccc6)c5)cc4)c3)c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C161H251N15O78/c1-90(186)174-124-133(205)145(249-159-142(214)148(130(202)108(78-180)243-159)252-156-139(211)136(208)127(199)105(75-177)240-156)111(81-183)246-153(124)231-39-13-30-164-116(191)24-42-219-48-54-225-60-63-228-57-51-222-45-36-170-121(196)87-235-101-69-96(66-98(72-101)151(217)173-29-12-6-10-18-114(189)163-28-11-5-9-19-115(190)168-34-35-169-120(195)85-234-100-22-20-94(21-23-100)95-67-99(152(218)239-84-93-16-7-4-8-17-93)73-102(68-95)236-86-119(194)167-33-27-162)97-70-103(237-88-122(197)171-37-46-223-52-58-229-64-61-226-55-49-220-43-25-117(192)165-31-14-40-232-154-125(175-91(2)187)134(206)146(112(82-184)247-154)250-160-143(215)149(131(203)109(79-181)244-160)253-157-140(212)137(209)128(200)106(76-178)241-157)74-104(71-97)238-89-123(198)172-38-47-224-53-59-230-65-62-227-56-50-221-44-26-118(193)166-32-15-41-233-155-126(176-92(3)188)135(207)147(113(83-185)248-155)251-161-144(216)150(132(204)110(80-182)245-161)254-158-141(213)138(210)129(201)107(77-179)242-158/h4,7-8,16-17,20-23,66-74,105-113,124-150,153-161,177-185,199-216H,5-6,9-15,18-19,24-65,75-89,162H2,1-3H3,(H,163,189)(H,164,191)(H,165,192)(H,166,193)(H,167,194)(H,168,190)(H,169,195)(H,170,196)(H,171,197)(H,172,198)(H,173,217)(H,174,186)(H,175,187)(H,176,188)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127+,128+,129+,130+,131+,132+,133-,134-,135-,136+,137+,138+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,153-,154-,155-,156-,157-,158-,159+,160+,161+/m1/s1
InChIKeyPRVLULSVTCCMDT-PHPLJXOVSA-N
MW3644.81 g/mol
LogP-17.69
Rot. Bonds122

About benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate

benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate (PubChem CID 154601770) has the molecular formula C161H251N15O78 and a molecular weight of 3644.81 g/mol. Its IUPAC name is benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate
PubChem CID154601770
Molecular FormulaC161H251N15O78
Molecular Weight3644.81 g/mol
Exact Mass3642.61
IUPAC Namebenzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate
SMILESCC(=O)N[C@H]1[C@H](OCCCNC(=O)CCOCCOCCOCCOCCNC(=O)COc2cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)cc(-c3cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)cc(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCCNC(=O)COc4ccc(-c5cc(OCC(=O)NCCN)cc(C(=O)OCc6ccccc6)c5)cc4)c3)c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C161H251N15O78/c1-90(186)174-124-133(205)145(249-159-142(214)148(130(202)108(78-180)243-159)252-156-139(211)136(208)127(199)105(75-177)240-156)111(81-183)246-153(124)231-39-13-30-164-116(191)24-42-219-48-54-225-60-63-228-57-51-222-45-36-170-121(196)87-235-101-69-96(66-98(72-101)151(217)173-29-12-6-10-18-114(189)163-28-11-5-9-19-115(190)168-34-35-169-120(195)85-234-100-22-20-94(21-23-100)95-67-99(152(218)239-84-93-16-7-4-8-17-93)73-102(68-95)236-86-119(194)167-33-27-162)97-70-103(237-88-122(197)171-37-46-223-52-58-229-64-61-226-55-49-220-43-25-117(192)165-31-14-40-232-154-125(175-91(2)187)134(206)146(112(82-184)247-154)250-160-143(215)149(131(203)109(79-181)244-160)253-157-140(212)137(209)128(200)106(76-178)241-157)74-104(71-97)238-89-123(198)172-38-47-224-53-59-230-65-62-227-56-50-221-44-26-118(193)166-32-15-41-233-155-126(176-92(3)188)135(207)147(113(83-185)248-155)251-161-144(216)150(132(204)110(80-182)245-161)254-158-141(213)138(210)129(201)107(77-179)242-158/h4,7-8,16-17,20-23,66-74,105-113,124-150,153-161,177-185,199-216H,5-6,9-15,18-19,24-65,75-89,162H2,1-3H3,(H,163,189)(H,164,191)(H,165,192)(H,166,193)(H,167,194)(H,168,190)(H,169,195)(H,170,196)(H,171,197)(H,172,198)(H,173,217)(H,174,186)(H,175,187)(H,176,188)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127+,128+,129+,130+,131+,132+,133-,134-,135-,136+,137+,138+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,153-,154-,155-,156-,157-,158-,159+,160+,161+/m1/s1
InChIKeyPRVLULSVTCCMDT-PHPLJXOVSA-N
XLogP-17.69
TPSA1328.98 Ų
H-Bond Donors42
H-Bond Acceptors79
Rotatable Bonds122
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003644.81
LogP ≤ 5-17.69
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1079

Analyze benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid
CID 135345339
2-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylbenzoic acid
CID 139388457
3-[5-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-oxopentoxy]-5-[3,5-bis[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid
CID 163574032
3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-5-tert-butylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 178098741
3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid
CID 139401754
N-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide
CID 135345567
[8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid
CID 161272622
N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide
CID 140919002
N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-5-methylphenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide;methyl(8-oxononoxy)phosphinic acid
CID 157278722
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-5-[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-4-oxobutyl]propanamide
CID 159703916
N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3-[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]benzamide
CID 135345336
3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 164779137

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate (CID 154601770) is benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate is CC(=O)N[C@H]1[C@H](OCCCNC(=O)CCOCCOCCOCCOCCNC(=O)COc2cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)cc(-c3cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)cc(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCCNC(=O)COc4ccc(-c5cc(OCC(=O)NCCN)cc(C(=O)OCc6ccccc6)c5)cc4)c3)c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O.
What is the InChIKey of benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate?
The InChIKey is PRVLULSVTCCMDT-PHPLJXOVSA-N. The full InChI is InChI=1S/C161H251N15O78/c1-90(186)174-124-133(205)145(249-159-142(214)148(130(202)108(78-180)243-159)252-156-139(211)136(208)127(199)105(75-177)240-156)111(81-183)246-153(124)231-39-13-30-164-116(191)24-42-219-48-54-225-60-63-228-57-51-222-45-36-170-121(196)87-235-101-69-96(66-98(72-101)151(217)173-29-12-6-10-18-114(189)163-28-11-5-9-19-115(190)168-34-35-169-120(195)85-234-100-22-20-94(21-23-100)95-67-99(152(218)239-84-93-16-7-4-8-17-93)73-102(68-95)236-86-119(194)167-33-27-162)97-70-103(237-88-122(197)171-37-46-223-52-58-229-64-61-226-55-49-220-43-25-117(192)165-31-14-40-232-154-125(175-91(2)187)134(206)146(112(82-184)247-154)250-160-143(215)149(131(203)109(79-181)244-160)253-157-140(212)137(209)128(200)106(76-178)241-157)74-104(71-97)238-89-123(198)172-38-47-224-53-59-230-65-62-227-56-50-221-44-26-118(193)166-32-15-41-233-155-126(176-92(3)188)135(207)147(113(83-185)248-155)251-161-144(216)150(132(204)110(80-182)245-161)254-158-141(213)138(210)129(201)107(77-179)242-158/h4,7-8,16-17,20-23,66-74,105-113,124-150,153-161,177-185,199-216H,5-6,9-15,18-19,24-65,75-89,162H2,1-3H3,(H,163,189)(H,164,191)(H,165,192)(H,166,193)(H,167,194)(H,168,190)(H,169,195)(H,170,196)(H,171,197)(H,172,198)(H,173,217)(H,174,186)(H,175,187)(H,176,188)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127+,128+,129+,130+,131+,132+,133-,134-,135-,136+,137+,138+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,153-,154-,155-,156-,157-,158-,159+,160+,161+/m1/s1.
What are the key properties of benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate?
benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate has a molecular weight of 3644.81 g/mol, XLogP of -17.69, 122 rotatable bonds, 42 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[2-[2-[6-[6-[[3-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoyl]amino]hexanoylamino]hexanoylamino]ethylamino]-2-oxoethoxy]phenyl]-5-[2-(2-aminoethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 154601770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).