3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid

C246H358N26O60S10 — CID 159267744

IUPAC3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCCN1C(=O)CC(SC)C1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)NCC(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCSC1=C(SCCCC(=O)N(C)C(C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2nc(C(=O)N[C@@H](Cc3ccccc3)C3OC3(C)C(=O)O)cs2)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N(CCOCCOCCOCCC(=O)NC)C1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCSC1C(=O)N(CCOCCOCCOCCC(=O)NC)C(=O)C1SCCCC(=O)N(C)C(C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C98H144N10O24S4.C98H142N10O24S4.C50H72N6O12S2/c2*1-22-60(11)66(91(118)104(18)72(56(3)4)52-76(129-62(13)109)89-102-70(54-135-89)87(116)100-68(48-64-32-26-24-27-33-64)85-97(15,131-85)95(122)123)50-74(111)81(58(7)8)106(20)79(114)36-30-46-133-83-84(94(121)108(93(83)120)39-41-127-43-45-128-44-42-126-40-38-78(113)99-17)134-47-31-37-80(115)107(21)82(59(9)10)75(112)51-67(61(12)23-2)92(119)105(19)73(57(5)6)53-77(130-63(14)110)90-103-71(55-136-90)88(117)101-69(49-65-34-28-25-29-35-65)86-98(16,132-86)96(124)125;1-12-30(6)33(23-37(58)43(29(4)5)55(10)40(59)20-16-17-21-56-41(60)25-39(69-11)48(56)65)47(64)54(9)36(28(2)3)24-38(67-31(7)57)46-53-35(27-70-46)45(63)52-34(22-32-18-14-13-15-19-32)44-50(8,68-44)49(66)51-26-42(61)62/h24-29,32-35,54-61,66-69,72-73,76-77,81-86H,22-23,30-31,36-53H2,1-21H3,(H,99,113)(H,100,116)(H,101,117)(H,122,123)(H,124,125);24-29,32-35,54-61,66-69,72-73,76-77,81-82,85-86H,22-23,30-31,36-53H2,1-21H3,(H,99,113)(H,100,116)(H,101,117)(H,122,123)(H,124,125);13-15,18-19,27-30,33-34,36,38-39,43-44H,12,16-17,20-26H2,1-11H3,(H,51,66)(H,52,63)(H,61,62)/t60-,61-,66-,67-,68-,69-,72+,73+,76+,77+,81?,82?,83?,84?,85?,86?,97?,98?;60-,61-,66-,67-,68-,69-,72+,73+,76+,77+,81?,82?,85?,86?,97?,98?;30-,33-,34-,36+,38+,39?,43?,44?,50?/m000/s1
InChIKeyKXHXUZLRYGZWSH-UCUCEHBISA-N
MW4960.36 g/mol
LogP27.46
Rot. Bonds152

About 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid

3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid (PubChem CID 159267744) has the molecular formula C246H358N26O60S10 and a molecular weight of 4960.36 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid
PubChem CID159267744
Molecular FormulaC246H358N26O60S10
Molecular Weight4960.36 g/mol
Exact Mass4956.30
IUPAC Name3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCCN1C(=O)CC(SC)C1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)NCC(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCSC1=C(SCCCC(=O)N(C)C(C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2nc(C(=O)N[C@@H](Cc3ccccc3)C3OC3(C)C(=O)O)cs2)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N(CCOCCOCCOCCC(=O)NC)C1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCSC1C(=O)N(CCOCCOCCOCCC(=O)NC)C(=O)C1SCCCC(=O)N(C)C(C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C98H144N10O24S4.C98H142N10O24S4.C50H72N6O12S2/c2*1-22-60(11)66(91(118)104(18)72(56(3)4)52-76(129-62(13)109)89-102-70(54-135-89)87(116)100-68(48-64-32-26-24-27-33-64)85-97(15,131-85)95(122)123)50-74(111)81(58(7)8)106(20)79(114)36-30-46-133-83-84(94(121)108(93(83)120)39-41-127-43-45-128-44-42-126-40-38-78(113)99-17)134-47-31-37-80(115)107(21)82(59(9)10)75(112)51-67(61(12)23-2)92(119)105(19)73(57(5)6)53-77(130-63(14)110)90-103-71(55-136-90)88(117)101-69(49-65-34-28-25-29-35-65)86-98(16,132-86)96(124)125;1-12-30(6)33(23-37(58)43(29(4)5)55(10)40(59)20-16-17-21-56-41(60)25-39(69-11)48(56)65)47(64)54(9)36(28(2)3)24-38(67-31(7)57)46-53-35(27-70-46)45(63)52-34(22-32-18-14-13-15-19-32)44-50(8,68-44)49(66)51-26-42(61)62/h24-29,32-35,54-61,66-69,72-73,76-77,81-86H,22-23,30-31,36-53H2,1-21H3,(H,99,113)(H,100,116)(H,101,117)(H,122,123)(H,124,125);24-29,32-35,54-61,66-69,72-73,76-77,81-82,85-86H,22-23,30-31,36-53H2,1-21H3,(H,99,113)(H,100,116)(H,101,117)(H,122,123)(H,124,125);13-15,18-19,27-30,33-34,36,38-39,43-44H,12,16-17,20-26H2,1-11H3,(H,51,66)(H,52,63)(H,61,62)/t60-,61-,66-,67-,68-,69-,72+,73+,76+,77+,81?,82?,83?,84?,85?,86?,97?,98?;60-,61-,66-,67-,68-,69-,72+,73+,76+,77+,81?,82?,85?,86?,97?,98?;30-,33-,34-,36+,38+,39?,43?,44?,50?/m000/s1
InChIKeyKXHXUZLRYGZWSH-UCUCEHBISA-N
XLogP27.46
TPSA1133.87 Ų
H-Bond Donors13
H-Bond Acceptors70
Rotatable Bonds152
Heavy Atoms342
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004960.36
LogP ≤ 527.46
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1070

Analyze 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

(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
[(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
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
(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
methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate
CID 129195224
CID 159016344
CID 159016344
(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
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
(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
[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-[3-[[13-(2-hydroxyethoxy)-2-methyl-5-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-4,11-dioxotridecanoyl]amino]propyl]amino]-1-[4-[[(2S)-4-formyloxy-1-pyridin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-[9-[4-[3-(2-hydroxyethoxy)propanoylamino]butyl]-6-methyl-14-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5,8,11-trioxotetradecyl]amino]-1-[4-[[(2S)-4-formyloxy-1-(4-methylphenyl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-[[4-[2-[[2-[4-[3-(2-hydroxyethoxy)propanoylamino]butyl]-7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]propanoylamino]phenyl]methyl]amino]-1-[4-[[(2S)-4-formyloxy-1-(4-methylphenyl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-[[4-[[9-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-5-(3-methylsulfanyl-2-oxopropyl)-4-oxononanoyl]amino]phenyl]methyl]amino]-1-[4-[[(2S)-4-formyloxy-1-(4-methylphenyl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 159285572
(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
(2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163901051

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid?
The IUPAC name of 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid (CID 159267744) is 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid?
The canonical SMILES for 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid is CC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCCN1C(=O)CC(SC)C1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)NCC(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCSC1=C(SCCCC(=O)N(C)C(C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2nc(C(=O)N[C@@H](Cc3ccccc3)C3OC3(C)C(=O)O)cs2)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N(CCOCCOCCOCCC(=O)NC)C1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C(C(C)C)N(C)C(=O)CCCSC1C(=O)N(CCOCCOCCOCCC(=O)NC)C(=O)C1SCCCC(=O)N(C)C(C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C2OC2(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid?
The InChIKey is KXHXUZLRYGZWSH-UCUCEHBISA-N. The full InChI is InChI=1S/C98H144N10O24S4.C98H142N10O24S4.C50H72N6O12S2/c2*1-22-60(11)66(91(118)104(18)72(56(3)4)52-76(129-62(13)109)89-102-70(54-135-89)87(116)100-68(48-64-32-26-24-27-33-64)85-97(15,131-85)95(122)123)50-74(111)81(58(7)8)106(20)79(114)36-30-46-133-83-84(94(121)108(93(83)120)39-41-127-43-45-128-44-42-126-40-38-78(113)99-17)134-47-31-37-80(115)107(21)82(59(9)10)75(112)51-67(61(12)23-2)92(119)105(19)73(57(5)6)53-77(130-63(14)110)90-103-71(55-136-90)88(117)101-69(49-65-34-28-25-29-35-65)86-98(16,132-86)96(124)125;1-12-30(6)33(23-37(58)43(29(4)5)55(10)40(59)20-16-17-21-56-41(60)25-39(69-11)48(56)65)47(64)54(9)36(28(2)3)24-38(67-31(7)57)46-53-35(27-70-46)45(63)52-34(22-32-18-14-13-15-19-32)44-50(8,68-44)49(66)51-26-42(61)62/h24-29,32-35,54-61,66-69,72-73,76-77,81-86H,22-23,30-31,36-53H2,1-21H3,(H,99,113)(H,100,116)(H,101,117)(H,122,123)(H,124,125);24-29,32-35,54-61,66-69,72-73,76-77,81-82,85-86H,22-23,30-31,36-53H2,1-21H3,(H,99,113)(H,100,116)(H,101,117)(H,122,123)(H,124,125);13-15,18-19,27-30,33-34,36,38-39,43-44H,12,16-17,20-26H2,1-11H3,(H,51,66)(H,52,63)(H,61,62)/t60-,61-,66-,67-,68-,69-,72+,73+,76+,77+,81?,82?,83?,84?,85?,86?,97?,98?;60-,61-,66-,67-,68-,69-,72+,73+,76+,77+,81?,82?,85?,86?,97?,98?;30-,33-,34-,36+,38+,39?,43?,44?,50?/m000/s1.
What are the key properties of 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid?
3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid has a molecular weight of 4960.36 g/mol, XLogP of 27.46, 152 rotatable bonds, 13 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-5-[4-[4-[4-[[(6S,7S)-6-[[(1R,3R)-1-acetyloxy-1-[4-[[(1S)-1-(3-carboxy-3-methyloxiran-2-yl)-2-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxononan-3-yl]-methylamino]-4-oxobutyl]sulfanyl-1-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrol-3-yl]sulfanylbutanoyl-methylamino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carboxylic acid;2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 159267744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).