(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

C231H350N26O45S8 — CID 158205694

IUPAC(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
SMILESCC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)CNC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCC3C(=O)CC(SC)C3=O)C(C)C)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCN)NC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCN)NC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C65H98N6O13S2.C57H87N7O11S2.C56H87N7O10S2.C53H78N6O11S2/c1-12-40(6)49(34-56(76)52-23-18-19-29-70(52)9)64(81)71(10)53(39(4)5)35-57(84-42(8)72)63-69-51(37-86-63)62(80)67-45(30-41(7)65(82)83)31-43-25-27-44(28-26-43)32-55(75)50(22-16-17-24-59(66)77)68-61(79)48(38(2)3)33-46(73)20-14-13-15-21-47-54(74)36-58(85-11)60(47)78;1-10-36(4)42(31-48(67)45-19-14-17-26-62(45)7)55(71)63(8)46(35(2)3)32-49(75-38(6)65)54-61-44(34-77-54)53(70)59-41(28-37(5)57(73)74)29-39-21-23-40(24-22-39)30-47(66)43(18-13-15-25-58)60-51(68)20-12-11-16-27-64-52(69)33-50(76-9)56(64)72;1-10-36(4)41(31-47(65)44-19-14-17-26-61(44)6)54(69)62(7)45(35(2)3)32-48(73-8)53-60-43(34-75-53)52(68)58-40(28-37(5)56(71)72)29-38-21-23-39(24-22-38)30-46(64)42(18-13-15-25-57)59-50(66)20-12-11-16-27-63-51(67)33-49(74-9)55(63)70;1-10-33(4)40(27-44(62)42-16-13-15-22-57(42)7)51(66)58(8)43(32(2)3)28-45(70-35(6)60)50-56-41(31-72-50)49(65)55-38(24-34(5)53(68)69)25-36-18-20-37(21-19-36)26-39(61)30-54-47(63)17-12-11-14-23-59-48(64)29-46(71-9)52(59)67/h25-28,37-41,45,47-50,52-53,57-58H,12-24,29-36H2,1-11H3,(H2,66,77)(H,67,80)(H,68,79)(H,82,83);21-24,34-37,41-43,45-46,49-50H,10-20,25-33,58H2,1-9H3,(H,59,70)(H,60,68)(H,73,74);21-24,34-37,40-42,44-45,48-49H,10-20,25-33,57H2,1-9H3,(H,58,68)(H,59,66)(H,71,72);18-21,31-34,38,40,42-43,45-46H,10-17,22-30H2,1-9H3,(H,54,63)(H,55,65)(H,68,69)/t40-,41?,45+,47?,48-,49-,50-,52+,53+,57+,58?;36-,37?,41+,42-,43-,45+,46+,49+,50?;36-,37?,40+,41-,42-,44+,45+,48+,49?;33-,34?,38+,40-,42+,43+,45+,46?/m0000/s1
InChIKeyGBLVXZROGACCHP-ZSSYYTAMSA-N
MW4468.01 g/mol
LogP29.34
Rot. Bonds137

About (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

(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 (PubChem CID 158205694) has the molecular formula C231H350N26O45S8 and a molecular weight of 4468.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158205694
Molecular FormulaC231H350N26O45S8
Molecular Weight4468.01 g/mol
Exact Mass4464.37
IUPAC Name(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
SMILESCC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)CNC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCC3C(=O)CC(SC)C3=O)C(C)C)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCN)NC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCN)NC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C65H98N6O13S2.C57H87N7O11S2.C56H87N7O10S2.C53H78N6O11S2/c1-12-40(6)49(34-56(76)52-23-18-19-29-70(52)9)64(81)71(10)53(39(4)5)35-57(84-42(8)72)63-69-51(37-86-63)62(80)67-45(30-41(7)65(82)83)31-43-25-27-44(28-26-43)32-55(75)50(22-16-17-24-59(66)77)68-61(79)48(38(2)3)33-46(73)20-14-13-15-21-47-54(74)36-58(85-11)60(47)78;1-10-36(4)42(31-48(67)45-19-14-17-26-62(45)7)55(71)63(8)46(35(2)3)32-49(75-38(6)65)54-61-44(34-77-54)53(70)59-41(28-37(5)57(73)74)29-39-21-23-40(24-22-39)30-47(66)43(18-13-15-25-58)60-51(68)20-12-11-16-27-64-52(69)33-50(76-9)56(64)72;1-10-36(4)41(31-47(65)44-19-14-17-26-61(44)6)54(69)62(7)45(35(2)3)32-48(73-8)53-60-43(34-75-53)52(68)58-40(28-37(5)56(71)72)29-38-21-23-39(24-22-38)30-46(64)42(18-13-15-25-57)59-50(66)20-12-11-16-27-63-51(67)33-49(74-9)55(63)70;1-10-33(4)40(27-44(62)42-16-13-15-22-57(42)7)51(66)58(8)43(32(2)3)28-45(70-35(6)60)50-56-41(31-72-50)49(65)55-38(24-34(5)53(68)69)25-36-18-20-37(21-19-36)26-39(61)30-54-47(63)17-12-11-14-23-59-48(64)29-46(71-9)52(59)67/h25-28,37-41,45,47-50,52-53,57-58H,12-24,29-36H2,1-11H3,(H2,66,77)(H,67,80)(H,68,79)(H,82,83);21-24,34-37,41-43,45-46,49-50H,10-20,25-33,58H2,1-9H3,(H,59,70)(H,60,68)(H,73,74);21-24,34-37,40-42,44-45,48-49H,10-20,25-33,57H2,1-9H3,(H,58,68)(H,59,66)(H,71,72);18-21,31-34,38,40,42-43,45-46H,10-17,22-30H2,1-9H3,(H,54,63)(H,55,65)(H,68,69)/t40-,41?,45+,47?,48-,49-,50-,52+,53+,57+,58?;36-,37?,41+,42-,43-,45+,46+,49+,50?;36-,37?,40+,41-,42-,44+,45+,48+,49?;33-,34?,38+,40-,42+,43+,45+,46?/m0000/s1
InChIKeyGBLVXZROGACCHP-ZSSYYTAMSA-N
XLogP29.34
TPSA1010.93 Ų
H-Bond Donors15
H-Bond Acceptors59
Rotatable Bonds137
Heavy Atoms310
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004468.01
LogP ≤ 529.34
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1059

Analyze (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 with MolForge

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Related Compounds

(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,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-(2,5-dioxocyclopent-3-en-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-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-2-oxopropyl]phenyl]pentanoic acid;(2S)-3-[4-[(3S)-7-amino-3-[6-(2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-2-oxoheptyl]phenyl]-2-[[2-[(1R,3R)-1-methoxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid;(4R)-5-[4-[(3S)-7-amino-3-[6-(2,5-dioxocyclopent-3-en-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 159483346
(4R)-5-[4-[(3S)-8-amino-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,8-dioxooctyl]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 161184685
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid
CID 159347716
[(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
(2S,4R)-4-[[2-[(1R)-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-phenylphenyl)pentanoic acid
CID 158927688
(2S,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-phenylpentanoic acid;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-carboxylic acid
CID 157452068
(2S,4R)-4-[[2-[(1R,3R)-3-[2-[4-[[(2S)-7-amino-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 157489042
(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
(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-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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)CNC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCC3C(=O)CC(SC)C3=O)C(C)C)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCN)NC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCN)NC(=O)CCCCCN3C(=O)CC(SC)C3=O)cc2)CC(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (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?
The InChIKey is GBLVXZROGACCHP-ZSSYYTAMSA-N. The full InChI is InChI=1S/C65H98N6O13S2.C57H87N7O11S2.C56H87N7O10S2.C53H78N6O11S2/c1-12-40(6)49(34-56(76)52-23-18-19-29-70(52)9)64(81)71(10)53(39(4)5)35-57(84-42(8)72)63-69-51(37-86-63)62(80)67-45(30-41(7)65(82)83)31-43-25-27-44(28-26-43)32-55(75)50(22-16-17-24-59(66)77)68-61(79)48(38(2)3)33-46(73)20-14-13-15-21-47-54(74)36-58(85-11)60(47)78;1-10-36(4)42(31-48(67)45-19-14-17-26-62(45)7)55(71)63(8)46(35(2)3)32-49(75-38(6)65)54-61-44(34-77-54)53(70)59-41(28-37(5)57(73)74)29-39-21-23-40(24-22-39)30-47(66)43(18-13-15-25-58)60-51(68)20-12-11-16-27-64-52(69)33-50(76-9)56(64)72;1-10-36(4)41(31-47(65)44-19-14-17-26-61(44)6)54(69)62(7)45(35(2)3)32-48(73-8)53-60-43(34-75-53)52(68)58-40(28-37(5)56(71)72)29-38-21-23-39(24-22-38)30-46(64)42(18-13-15-25-57)59-50(66)20-12-11-16-27-63-51(67)33-49(74-9)55(63)70;1-10-33(4)40(27-44(62)42-16-13-15-22-57(42)7)51(66)58(8)43(32(2)3)28-45(70-35(6)60)50-56-41(31-72-50)49(65)55-38(24-34(5)53(68)69)25-36-18-20-37(21-19-36)26-39(61)30-54-47(63)17-12-11-14-23-59-48(64)29-46(71-9)52(59)67/h25-28,37-41,45,47-50,52-53,57-58H,12-24,29-36H2,1-11H3,(H2,66,77)(H,67,80)(H,68,79)(H,82,83);21-24,34-37,41-43,45-46,49-50H,10-20,25-33,58H2,1-9H3,(H,59,70)(H,60,68)(H,73,74);21-24,34-37,40-42,44-45,48-49H,10-20,25-33,57H2,1-9H3,(H,58,68)(H,59,66)(H,71,72);18-21,31-34,38,40,42-43,45-46H,10-17,22-30H2,1-9H3,(H,54,63)(H,55,65)(H,68,69)/t40-,41?,45+,47?,48-,49-,50-,52+,53+,57+,58?;36-,37?,41+,42-,43-,45+,46+,49+,50?;36-,37?,40+,41-,42-,44+,45+,48+,49?;33-,34?,38+,40-,42+,43+,45+,46?/m0000/s1.
What are the key properties of (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?
(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 has a molecular weight of 4468.01 g/mol, XLogP of 29.34, 137 rotatable bonds, 15 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158205694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).