(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C124H211N11O48 — CID 122639630

IUPAC(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C124H211N11O48/c1-17-34-126-115(145)95(129-116(146)98(135-102(137)31-32-103(135)138)86-127-121(151)183-124(10,11)12)27-22-23-35-125-101(136)33-37-156-38-39-157-40-41-158-42-43-159-44-45-160-46-47-161-48-49-162-50-51-163-52-53-164-54-55-165-56-57-166-58-59-167-60-61-168-62-63-169-64-65-170-66-67-171-68-69-172-70-71-173-72-73-174-74-75-175-76-77-176-78-79-177-80-81-178-82-83-179-122(152)130-96-84-93(29-30-99(96)181-120-111(143)109(141)110(142)113(182-120)119(149)150)87-180-123(153)133(14)106(89(5)6)117(147)131-105(88(3)4)118(148)132(13)107(90(7)18-2)100(154-15)85-104(139)134-36-24-28-97(134)112(155-16)91(8)114(144)128-92(9)108(140)94-25-20-19-21-26-94/h19-21,25-26,29-32,84,88-92,95,97-98,100,105-113,120,140-143H,17-18,22-24,27-28,33-83,85-87H2,1-16H3,(H,125,136)(H,126,145)(H,127,151)(H,128,144)(H,129,146)(H,130,152)(H,131,147)(H,149,150)/t90-,91+,92+,95-,97-,98-,100+,105-,106-,107-,108+,109-,110-,111+,112+,113-,120+/m0/s1
InChIKeyQHCVUSYIBATIEJ-ROKFCBSYSA-N
MW2624.08 g/mol
LogP3.29
Rot. Bonds111

About (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 122639630) has the molecular formula C124H211N11O48 and a molecular weight of 2624.08 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID122639630
Molecular FormulaC124H211N11O48
Molecular Weight2624.08 g/mol
Exact Mass2622.44
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C124H211N11O48/c1-17-34-126-115(145)95(129-116(146)98(135-102(137)31-32-103(135)138)86-127-121(151)183-124(10,11)12)27-22-23-35-125-101(136)33-37-156-38-39-157-40-41-158-42-43-159-44-45-160-46-47-161-48-49-162-50-51-163-52-53-164-54-55-165-56-57-166-58-59-167-60-61-168-62-63-169-64-65-170-66-67-171-68-69-172-70-71-173-72-73-174-74-75-175-76-77-176-78-79-177-80-81-178-82-83-179-122(152)130-96-84-93(29-30-99(96)181-120-111(143)109(141)110(142)113(182-120)119(149)150)87-180-123(153)133(14)106(89(5)6)117(147)131-105(88(3)4)118(148)132(13)107(90(7)18-2)100(154-15)85-104(139)134-36-24-28-97(134)112(155-16)91(8)114(144)128-92(9)108(140)94-25-20-19-21-26-94/h19-21,25-26,29-32,84,88-92,95,97-98,100,105-113,120,140-143H,17-18,22-24,27-28,33-83,85-87H2,1-16H3,(H,125,136)(H,126,145)(H,127,151)(H,128,144)(H,129,146)(H,130,152)(H,131,147)(H,149,150)/t90-,91+,92+,95-,97-,98-,100+,105-,106-,107-,108+,109-,110-,111+,112+,113-,120+/m0/s1
InChIKeyQHCVUSYIBATIEJ-ROKFCBSYSA-N
XLogP3.29
TPSA697.13 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds111
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002624.08
LogP ≤ 53.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158613415
(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 160990493
(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122639636
(3S,4S,6S)-6-[2-(3-aminopropanoylamino)-4-[[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146404047
[3-[3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium;[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
CID 162247196
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[4-(1,2,4,5-tetrazin-3-yl)benzoyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid
CID 168897192
(2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176643615
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[1-[1-methyl-3-[methyl(prop-2-enoyl)amino]azetidin-3-yl]ethenylamino]propanoylamino]phenoxy]oxane-2-carboxylic acid
CID 134257931
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[[3-[[2-[1-[3-(2-methoxyethoxy)propanoyl]-3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]phenoxy]oxane-2-carboxylic acid
CID 176643605
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 126682430
(3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 140872137
(3S,4S,6S)-6-[4-[3-[2-[2-[2-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 140872144

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 122639630) is (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QHCVUSYIBATIEJ-ROKFCBSYSA-N. The full InChI is InChI=1S/C124H211N11O48/c1-17-34-126-115(145)95(129-116(146)98(135-102(137)31-32-103(135)138)86-127-121(151)183-124(10,11)12)27-22-23-35-125-101(136)33-37-156-38-39-157-40-41-158-42-43-159-44-45-160-46-47-161-48-49-162-50-51-163-52-53-164-54-55-165-56-57-166-58-59-167-60-61-168-62-63-169-64-65-170-66-67-171-68-69-172-70-71-173-72-73-174-74-75-175-76-77-176-78-79-177-80-81-178-82-83-179-122(152)130-96-84-93(29-30-99(96)181-120-111(143)109(141)110(142)113(182-120)119(149)150)87-180-123(153)133(14)106(89(5)6)117(147)131-105(88(3)4)118(148)132(13)107(90(7)18-2)100(154-15)85-104(139)134-36-24-28-97(134)112(155-16)91(8)114(144)128-92(9)108(140)94-25-20-19-21-26-94/h19-21,25-26,29-32,84,88-92,95,97-98,100,105-113,120,140-143H,17-18,22-24,27-28,33-83,85-87H2,1-16H3,(H,125,136)(H,126,145)(H,127,151)(H,128,144)(H,129,146)(H,130,152)(H,131,147)(H,149,150)/t90-,91+,92+,95-,97-,98-,100+,105-,106-,107-,108+,109-,110-,111+,112+,113-,120+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2624.08 g/mol, XLogP of 3.29, 111 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122639630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).