6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate

C227H350N28O55P3S11+ — CID 159317071

IUPAC6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
SMILESCCC(=[NH2+])CCCSC1CC(=O)N(CCOCCOCCOCCOCCC(=O)Nc2cc(C[C@@H](CC(C)C(=O)O)NC(=O)c3csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C4CCCCN4C)[C@@H](C)CC)OC(C)=O)n3)ccc2OP(=O)(O)O)C1=O.CC[C@H](C)C(CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](CSc2ccccc2)C(=O)C[C@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CCC(C)(C)SSCCCC(=O)NC)CC2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCCN3C(=O)CC(SC)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCSSC(C)(C)CCC(=O)NC)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C68H103N9O10S4.C60H94N7O18PS2.C50H79N6O13PS3.C49H73N6O14PS2/c1-12-47(4)52(42-59(80)55-29-20-22-34-73(55)9)65(84)74(10)56(46(2)3)43-60(87-48(5)78)64-72-54(44-89-64)66(85)75(11)57(45-88-51-27-17-14-18-28-51)58(79)41-50(26-19-21-33-69)63(83)71-53(40-49-24-15-13-16-25-49)67(86)77-37-35-76(36-38-77)62(82)31-32-68(6,7)91-90-39-23-30-61(81)70-8;1-10-39(5)45(34-50(69)48-16-12-13-20-65(48)8)58(73)66(9)49(38(3)4)35-52(84-41(7)68)57-64-47(37-88-57)56(72)62-44(31-40(6)60(75)76)32-42-17-18-51(85-86(77,78)79)46(33-42)63-54(70)19-22-80-24-26-82-28-29-83-27-25-81-23-21-67-55(71)36-53(59(67)74)87-30-14-15-43(61)11-2;1-12-31(4)36(27-41(58)39-16-13-14-22-55(39)10)48(62)56(11)40(30(2)3)28-43(68-33(6)57)47-54-38(29-71-47)46(61)52-35(24-32(5)49(63)64)25-34-18-19-42(69-70(65,66)67)37(26-34)53-45(60)17-15-23-72-73-50(7,8)21-20-44(59)51-9;1-10-29(4)34(24-39(57)37-15-11-13-19-53(37)7)47(61)54(8)38(28(2)3)25-41(68-31(6)56)46-52-36(27-72-46)45(60)50-33(21-30(5)49(63)64)22-32-17-18-40(69-70(65,66)67)35(23-32)51-43(58)16-12-14-20-55-44(59)26-42(71-9)48(55)62/h13-18,24-25,27-28,44,46-47,50,52-53,55-57,60H,12,19-23,26,29-43,45,69H2,1-11H3,(H,70,81)(H,71,83);17-18,33,37-40,44-45,48-49,52-53,61H,10-16,19-32,34-36H2,1-9H3,(H,62,72)(H,63,70)(H,75,76)(H2,77,78,79);18-19,26,29-32,35-36,39-40,43H,12-17,20-25,27-28H2,1-11H3,(H,51,59)(H,52,61)(H,53,60)(H,63,64)(H2,65,66,67);17-18,23,27-30,33-34,37-38,41-42H,10-16,19-22,24-26H2,1-9H3,(H,50,60)(H,51,58)(H,63,64)(H2,65,66,67)/p+1/t47-,50-,52?,53-,55?,56+,57-,60+;39-,40?,44+,45-,48?,49+,52+,53?;31-,32?,35+,36-,39?,40+,43+;29-,30?,33+,34-,37?,38+,41+,42?/m0000/s1
InChIKeyLDGSWTVXHMSNDT-ZBGRHOCXSA-O
MW4797.10 g/mol
LogP29.13
Rot. Bonds140

About 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate

6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate (PubChem CID 159317071) has the molecular formula C227H350N28O55P3S11+ and a molecular weight of 4797.10 g/mol. Its IUPAC name is 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

Molecular Properties

Compound Name6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
PubChem CID159317071
Molecular FormulaC227H350N28O55P3S11+
Molecular Weight4797.10 g/mol
Exact Mass4793.16
IUPAC Name6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
SMILESCCC(=[NH2+])CCCSC1CC(=O)N(CCOCCOCCOCCOCCC(=O)Nc2cc(C[C@@H](CC(C)C(=O)O)NC(=O)c3csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C4CCCCN4C)[C@@H](C)CC)OC(C)=O)n3)ccc2OP(=O)(O)O)C1=O.CC[C@H](C)C(CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](CSc2ccccc2)C(=O)C[C@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CCC(C)(C)SSCCCC(=O)NC)CC2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCCN3C(=O)CC(SC)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCSSC(C)(C)CCC(=O)NC)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C68H103N9O10S4.C60H94N7O18PS2.C50H79N6O13PS3.C49H73N6O14PS2/c1-12-47(4)52(42-59(80)55-29-20-22-34-73(55)9)65(84)74(10)56(46(2)3)43-60(87-48(5)78)64-72-54(44-89-64)66(85)75(11)57(45-88-51-27-17-14-18-28-51)58(79)41-50(26-19-21-33-69)63(83)71-53(40-49-24-15-13-16-25-49)67(86)77-37-35-76(36-38-77)62(82)31-32-68(6,7)91-90-39-23-30-61(81)70-8;1-10-39(5)45(34-50(69)48-16-12-13-20-65(48)8)58(73)66(9)49(38(3)4)35-52(84-41(7)68)57-64-47(37-88-57)56(72)62-44(31-40(6)60(75)76)32-42-17-18-51(85-86(77,78)79)46(33-42)63-54(70)19-22-80-24-26-82-28-29-83-27-25-81-23-21-67-55(71)36-53(59(67)74)87-30-14-15-43(61)11-2;1-12-31(4)36(27-41(58)39-16-13-14-22-55(39)10)48(62)56(11)40(30(2)3)28-43(68-33(6)57)47-54-38(29-71-47)46(61)52-35(24-32(5)49(63)64)25-34-18-19-42(69-70(65,66)67)37(26-34)53-45(60)17-15-23-72-73-50(7,8)21-20-44(59)51-9;1-10-29(4)34(24-39(57)37-15-11-13-19-53(37)7)47(61)54(8)38(28(2)3)25-41(68-31(6)56)46-52-36(27-72-46)45(60)50-33(21-30(5)49(63)64)22-32-17-18-40(69-70(65,66)67)35(23-32)51-43(58)16-12-14-20-55-44(59)26-42(71-9)48(55)62/h13-18,24-25,27-28,44,46-47,50,52-53,55-57,60H,12,19-23,26,29-43,45,69H2,1-11H3,(H,70,81)(H,71,83);17-18,33,37-40,44-45,48-49,52-53,61H,10-16,19-32,34-36H2,1-9H3,(H,62,72)(H,63,70)(H,75,76)(H2,77,78,79);18-19,26,29-32,35-36,39-40,43H,12-17,20-25,27-28H2,1-11H3,(H,51,59)(H,52,61)(H,53,60)(H,63,64)(H2,65,66,67);17-18,23,27-30,33-34,37-38,41-42H,10-16,19-22,24-26H2,1-9H3,(H,50,60)(H,51,58)(H,63,64)(H2,65,66,67)/p+1/t47-,50-,52?,53-,55?,56+,57-,60+;39-,40?,44+,45-,48?,49+,52+,53?;31-,32?,35+,36-,39?,40+,43+;29-,30?,33+,34-,37?,38+,41+,42?/m0000/s1
InChIKeyLDGSWTVXHMSNDT-ZBGRHOCXSA-O
XLogP29.13
TPSA1134.61 Ų
H-Bond Donors20
H-Bond Acceptors66
Rotatable Bonds140
Heavy Atoms324
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004797.10
LogP ≤ 529.13
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1066

Analyze 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate with MolForge

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Related Compounds

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 158435923
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382035
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382029
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid
CID 161388334
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid
CID 162210941
[(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
CID 158419459
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[(dimethylamino)methoxy]-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid
CID 158846059
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxocyclopentyl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[(3S)-7-amino-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxoheptyl]phenyl]-2-methylpentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-[3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopropyl]phenyl]pentanoic acid;(4R)-5-[4-[(3S)-7-amino-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxoheptyl]phenyl]-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 158205694
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-phosphonooxycarbonyloxyphenyl]-2-methylpentanoic acid
CID 160628431
(2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane
CID 161392638
(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid
CID 129195195
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid
CID 157058200

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The IUPAC name of 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate (CID 159317071) is 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate.
What is the SMILES notation for 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The canonical SMILES for 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate is CCC(=[NH2+])CCCSC1CC(=O)N(CCOCCOCCOCCOCCC(=O)Nc2cc(C[C@@H](CC(C)C(=O)O)NC(=O)c3csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C4CCCCN4C)[C@@H](C)CC)OC(C)=O)n3)ccc2OP(=O)(O)O)C1=O.CC[C@H](C)C(CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](CSc2ccccc2)C(=O)C[C@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CCC(C)(C)SSCCCC(=O)NC)CC2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCCN3C(=O)CC(SC)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)c(NC(=O)CCCSSC(C)(C)CCC(=O)NC)c2)CC(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
The InChIKey is LDGSWTVXHMSNDT-ZBGRHOCXSA-O. The full InChI is InChI=1S/C68H103N9O10S4.C60H94N7O18PS2.C50H79N6O13PS3.C49H73N6O14PS2/c1-12-47(4)52(42-59(80)55-29-20-22-34-73(55)9)65(84)74(10)56(46(2)3)43-60(87-48(5)78)64-72-54(44-89-64)66(85)75(11)57(45-88-51-27-17-14-18-28-51)58(79)41-50(26-19-21-33-69)63(83)71-53(40-49-24-15-13-16-25-49)67(86)77-37-35-76(36-38-77)62(82)31-32-68(6,7)91-90-39-23-30-61(81)70-8;1-10-39(5)45(34-50(69)48-16-12-13-20-65(48)8)58(73)66(9)49(38(3)4)35-52(84-41(7)68)57-64-47(37-88-57)56(72)62-44(31-40(6)60(75)76)32-42-17-18-51(85-86(77,78)79)46(33-42)63-54(70)19-22-80-24-26-82-28-29-83-27-25-81-23-21-67-55(71)36-53(59(67)74)87-30-14-15-43(61)11-2;1-12-31(4)36(27-41(58)39-16-13-14-22-55(39)10)48(62)56(11)40(30(2)3)28-43(68-33(6)57)47-54-38(29-71-47)46(61)52-35(24-32(5)49(63)64)25-34-18-19-42(69-70(65,66)67)37(26-34)53-45(60)17-15-23-72-73-50(7,8)21-20-44(59)51-9;1-10-29(4)34(24-39(57)37-15-11-13-19-53(37)7)47(61)54(8)38(28(2)3)25-41(68-31(6)56)46-52-36(27-72-46)45(60)50-33(21-30(5)49(63)64)22-32-17-18-40(69-70(65,66)67)35(23-32)51-43(58)16-12-14-20-55-44(59)26-42(71-9)48(55)62/h13-18,24-25,27-28,44,46-47,50,52-53,55-57,60H,12,19-23,26,29-43,45,69H2,1-11H3,(H,70,81)(H,71,83);17-18,33,37-40,44-45,48-49,52-53,61H,10-16,19-32,34-36H2,1-9H3,(H,62,72)(H,63,70)(H,75,76)(H2,77,78,79);18-19,26,29-32,35-36,39-40,43H,12-17,20-25,27-28H2,1-11H3,(H,51,59)(H,52,61)(H,53,60)(H,63,64)(H2,65,66,67);17-18,23,27-30,33-34,37-38,41-42H,10-16,19-22,24-26H2,1-9H3,(H,50,60)(H,51,58)(H,63,64)(H2,65,66,67)/p+1/t47-,50-,52?,53-,55?,56+,57-,60+;39-,40?,44+,45-,48?,49+,52+,53?;31-,32?,35+,36-,39?,40+,43+;29-,30?,33+,34-,37?,38+,41+,42?/m0000/s1.
What are the key properties of 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?
6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate has a molecular weight of 4797.10 g/mol, XLogP of 29.13, 140 rotatable bonds, 20 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 159317071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).