sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide

C191H284N33NaO87 — CID 159459642

IUPACsodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide
SMILESC.CC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)O[C@H]1OC(CO[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2NC(C)=O)[C@H](O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1NC(C)=O.[H]/N=C(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCCC(C)=O)C(C)C)C(C)O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1NC(C)=O)C(C)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2NC(C)=O)C1NC(C)=O)C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C.[Na+].[OH-]
InChIInChI=1S/C127H185N23O54.C63H94N10O32.CH4.Na.H2O/c1-56(2)95(145-92(168)49-132-110(173)82(46-78-48-130-55-133-78)142-111(174)79(39-40-93(169)170)140-112(175)81(45-77-33-24-23-25-34-77)139-91(167)38-26-32-58(4)152)117(180)147-97(62(8)191-124-100(138-65(11)155)107(103(194-72(18)162)89(200-124)53-188-68(14)158)204-126-109(198-76(22)166)108(197-75(21)165)104(195-73(19)163)90(202-126)54-189-69(15)159)119(182)144-84(50-151)114(177)134-60(6)121(184)149-43-29-37-86(149)116(179)143-83(47-94(171)172)113(176)146-96(118(181)141-80(35-27-41-131-127(128)129)122(185)150-44-30-36-85(150)115(178)135-59(5)120(183)148-42-28-31-57(148)3)61(7)190-123-99(137-64(10)154)106(102(193-71(17)161)88(199-123)52-187-67(13)157)203-125-98(136-63(9)153)105(196-74(20)164)101(192-70(16)160)87(201-125)51-186-66(12)156;1-25(55(64)87)66-57(89)39-16-14-18-72(39)60(92)40-17-15-19-73(40)59(91)26(2)67-58(90)45(71-56(88)38(21-74)70-44(85)20-65-28(4)75)27(3)96-62-46(68-29(5)76)51(105-63-54(101-37(13)84)53(100-36(12)83)50(98-34(10)81)43(104-63)24-94-32(8)79)48(86)41(102-62)22-95-61-47(69-30(6)77)52(99-35(11)82)49(97-33(9)80)42(103-61)23-93-31(7)78;;;/h23-25,33-34,48,55-57,59-62,79-90,95-109,123-126,151H,26-32,35-47,49-54H2,1-22H3,(H,130,133)(H,132,173)(H,134,177)(H,135,178)(H,136,153)(H,137,154)(H,138,155)(H,139,167)(H,140,175)(H,141,181)(H,142,174)(H,143,179)(H,144,182)(H,145,168)(H,146,176)(H,147,180)(H,169,170)(H,171,172)(H4,128,129,131);25-27,38-43,45-54,61-63,74,86H,14-24H2,1-13H3,(H2,64,87)(H,65,75)(H,66,89)(H,67,90)(H,68,76)(H,69,77)(H,70,85)(H,71,88);1H4;;1H2/q;;;+1;/p-1/t57?,59?,60?,61?,62?,79?,80?,81?,82?,83?,84?,85?,86?,87-,88-,89-,90-,95?,96?,97?,98?,99?,100?,101+,102-,103+,104-,105?,106?,107?,108?,109?,123-,124-,125-,126-;25?,26?,27?,38?,39?,40?,41?,42?,43?,45?,46-,47-,48-,49+,50+,51?,52?,53?,54-,61+,62-,63-;;;/m00.../s1
InChIKeyLUKSDRFCWHGJPQ-HLISPLHVSA-M
MW4457.51 g/mol
LogP-18.38
Rot. Bonds105

About sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide

sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide (PubChem CID 159459642) has the molecular formula C191H284N33NaO87 and a molecular weight of 4457.51 g/mol. Its IUPAC name is sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide.

Molecular Properties

Compound Namesodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide
PubChem CID159459642
Molecular FormulaC191H284N33NaO87
Molecular Weight4457.51 g/mol
Exact Mass4454.87
IUPAC Namesodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide
SMILESC.CC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)O[C@H]1OC(CO[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2NC(C)=O)[C@H](O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1NC(C)=O.[H]/N=C(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCCC(C)=O)C(C)C)C(C)O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1NC(C)=O)C(C)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2NC(C)=O)C1NC(C)=O)C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C.[Na+].[OH-]
InChIInChI=1S/C127H185N23O54.C63H94N10O32.CH4.Na.H2O/c1-56(2)95(145-92(168)49-132-110(173)82(46-78-48-130-55-133-78)142-111(174)79(39-40-93(169)170)140-112(175)81(45-77-33-24-23-25-34-77)139-91(167)38-26-32-58(4)152)117(180)147-97(62(8)191-124-100(138-65(11)155)107(103(194-72(18)162)89(200-124)53-188-68(14)158)204-126-109(198-76(22)166)108(197-75(21)165)104(195-73(19)163)90(202-126)54-189-69(15)159)119(182)144-84(50-151)114(177)134-60(6)121(184)149-43-29-37-86(149)116(179)143-83(47-94(171)172)113(176)146-96(118(181)141-80(35-27-41-131-127(128)129)122(185)150-44-30-36-85(150)115(178)135-59(5)120(183)148-42-28-31-57(148)3)61(7)190-123-99(137-64(10)154)106(102(193-71(17)161)88(199-123)52-187-67(13)157)203-125-98(136-63(9)153)105(196-74(20)164)101(192-70(16)160)87(201-125)51-186-66(12)156;1-25(55(64)87)66-57(89)39-16-14-18-72(39)60(92)40-17-15-19-73(40)59(91)26(2)67-58(90)45(71-56(88)38(21-74)70-44(85)20-65-28(4)75)27(3)96-62-46(68-29(5)76)51(105-63-54(101-37(13)84)53(100-36(12)83)50(98-34(10)81)43(104-63)24-94-32(8)79)48(86)41(102-62)22-95-61-47(69-30(6)77)52(99-35(11)82)49(97-33(9)80)42(103-61)23-93-31(7)78;;;/h23-25,33-34,48,55-57,59-62,79-90,95-109,123-126,151H,26-32,35-47,49-54H2,1-22H3,(H,130,133)(H,132,173)(H,134,177)(H,135,178)(H,136,153)(H,137,154)(H,138,155)(H,139,167)(H,140,175)(H,141,181)(H,142,174)(H,143,179)(H,144,182)(H,145,168)(H,146,176)(H,147,180)(H,169,170)(H,171,172)(H4,128,129,131);25-27,38-43,45-54,61-63,74,86H,14-24H2,1-13H3,(H2,64,87)(H,65,75)(H,66,89)(H,67,90)(H,68,76)(H,69,77)(H,70,85)(H,71,88);1H4;;1H2/q;;;+1;/p-1/t57?,59?,60?,61?,62?,79?,80?,81?,82?,83?,84?,85?,86?,87-,88-,89-,90-,95?,96?,97?,98?,99?,100?,101+,102-,103+,104-,105?,106?,107?,108?,109?,123-,124-,125-,126-;25?,26?,27?,38?,39?,40?,41?,42?,43?,45?,46-,47-,48-,49+,50+,51?,52?,53?,54-,61+,62-,63-;;;/m00.../s1
InChIKeyLUKSDRFCWHGJPQ-HLISPLHVSA-M
XLogP-18.38
TPSA1660.40 Ų
H-Bond Donors32
H-Bond Acceptors87
Rotatable Bonds105
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004457.51
LogP ≤ 5-18.38
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1087

Analyze sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide with MolForge

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Related Compounds

sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide
CID 161386290
5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 140540986
N-[2-[[1-[[3-[(2S,3S,5R)-3-acetamido-4-[(2R,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;N'-(6-aminooxyhexyl)-4-ethyl-2-methylpentanediamide;methane
CID 159548406
5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[3-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 90887024
[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-5-acetamido-3-acetyloxy-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxy-4-[(2R,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91492032
[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[4-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[2-[[1-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-6-[3-(2-acetamidobutanoylamino)-4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 91154205
[(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 91297909
5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 91000289
[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 91492033
(2S,4R,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-[[(3R,4R,6S)-5-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2S,5R)-5-acetamido-2-[(2S,5S,6S)-2-[(2S,3S,6R)-5-acetamido-6-[(2S,5R,6S)-3-acetamido-2-[3-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(5E)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methane
CID 172963620
5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 91244298
5-[[1-[[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[1-[[1-[2-[[1-[[1-[[5-carbamimidamido-1-oxo-1-[2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[(5Z)-5-[6-[(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)amino]hexoxyimino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 91243859

Frequently Asked Questions

What is the IUPAC name of sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide?
The IUPAC name of sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide (CID 159459642) is sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide.
What is the SMILES notation for sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide?
The canonical SMILES for sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide is C.CC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)O[C@H]1OC(CO[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2NC(C)=O)[C@H](O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1NC(C)=O.[H]/N=C(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCCC(C)=O)C(C)C)C(C)O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1NC(C)=O)C(C)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2NC(C)=O)C1NC(C)=O)C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C.[Na+].[OH-].
What is the InChIKey of sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide?
The InChIKey is LUKSDRFCWHGJPQ-HLISPLHVSA-M. The full InChI is InChI=1S/C127H185N23O54.C63H94N10O32.CH4.Na.H2O/c1-56(2)95(145-92(168)49-132-110(173)82(46-78-48-130-55-133-78)142-111(174)79(39-40-93(169)170)140-112(175)81(45-77-33-24-23-25-34-77)139-91(167)38-26-32-58(4)152)117(180)147-97(62(8)191-124-100(138-65(11)155)107(103(194-72(18)162)89(200-124)53-188-68(14)158)204-126-109(198-76(22)166)108(197-75(21)165)104(195-73(19)163)90(202-126)54-189-69(15)159)119(182)144-84(50-151)114(177)134-60(6)121(184)149-43-29-37-86(149)116(179)143-83(47-94(171)172)113(176)146-96(118(181)141-80(35-27-41-131-127(128)129)122(185)150-44-30-36-85(150)115(178)135-59(5)120(183)148-42-28-31-57(148)3)61(7)190-123-99(137-64(10)154)106(102(193-71(17)161)88(199-123)52-187-67(13)157)203-125-98(136-63(9)153)105(196-74(20)164)101(192-70(16)160)87(201-125)51-186-66(12)156;1-25(55(64)87)66-57(89)39-16-14-18-72(39)60(92)40-17-15-19-73(40)59(91)26(2)67-58(90)45(71-56(88)38(21-74)70-44(85)20-65-28(4)75)27(3)96-62-46(68-29(5)76)51(105-63-54(101-37(13)84)53(100-36(12)83)50(98-34(10)81)43(104-63)24-94-32(8)79)48(86)41(102-62)22-95-61-47(69-30(6)77)52(99-35(11)82)49(97-33(9)80)42(103-61)23-93-31(7)78;;;/h23-25,33-34,48,55-57,59-62,79-90,95-109,123-126,151H,26-32,35-47,49-54H2,1-22H3,(H,130,133)(H,132,173)(H,134,177)(H,135,178)(H,136,153)(H,137,154)(H,138,155)(H,139,167)(H,140,175)(H,141,181)(H,142,174)(H,143,179)(H,144,182)(H,145,168)(H,146,176)(H,147,180)(H,169,170)(H,171,172)(H4,128,129,131);25-27,38-43,45-54,61-63,74,86H,14-24H2,1-13H3,(H2,64,87)(H,65,75)(H,66,89)(H,67,90)(H,68,76)(H,69,77)(H,70,85)(H,71,88);1H4;;1H2/q;;;+1;/p-1/t57?,59?,60?,61?,62?,79?,80?,81?,82?,83?,84?,85?,86?,87-,88-,89-,90-,95?,96?,97?,98?,99?,100?,101+,102-,103+,104-,105?,106?,107?,108?,109?,123-,124-,125-,126-;25?,26?,27?,38?,39?,40?,41?,42?,43?,45?,46-,47-,48-,49+,50+,51?,52?,53?,54-,61+,62-,63-;;;/m00.../s1.
What are the key properties of sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide?
sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide has a molecular weight of 4457.51 g/mol, XLogP of -18.38, 105 rotatable bonds, 32 hydrogen bond donors, and 87 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(3S,5S,6R)-5-acetamido-6-[[(3R,5S,6S)-5-acetamido-6-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide is sourced from PubChem (CID 159459642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).