tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid

C195H331N31O67 — CID 158253738

IUPACtert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)OC(C)(C)C)C(=O)NCCOC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(COC(=O)NCCC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C87H146N12O28.C70H117N13O20.C38H68N6O19/c1-15-62(6)79(97(11)85(111)77(60(2)3)95-84(110)78(61(4)5)96(9)10)70(115-13)57-76(106)98-34-19-25-69(98)80(116-14)63(7)81(107)94-67(56-65-22-17-16-18-23-65)82(108)88-31-21-37-126-86(112)64(8)92-72(102)28-32-90-87(113)127-59-68(83(109)89-33-39-119-44-45-121-48-49-123-52-53-125-55-54-124-51-50-122-47-46-120-41-40-114-12)93-73(103)58-91-71(101)30-38-118-43-42-117-36-20-24-66(100)29-35-99-74(104)26-27-75(99)105;1-18-44(6)61(82(14)67(95)59(42(2)3)80-66(94)60(43(4)5)81(12)13)51(99-16)37-57(89)83-33-22-26-50(83)62(100-17)45(7)63(91)79-48(36-47-24-20-19-21-25-47)64(92)71-30-23-34-101-68(96)46(8)77-53(85)29-31-73-69(97)102-41-49(65(93)72-32-35-98-15)78-56(88)40-76-55(87)39-75-54(86)38-74-52(84)27-28-58(90)103-70(9,10)11;1-38(2,3)63-35(51)6-5-30(45)41-25-31(46)42-26-32(47)43-27-33(48)44-29(28-62-37(53)40-8-7-34(49)50)36(52)39-9-10-55-13-14-57-17-18-59-21-22-61-24-23-60-20-19-58-16-15-56-12-11-54-4/h16-18,22-23,26-27,60-64,67-70,77-80H,15,19-21,24-25,28-59H2,1-14H3,(H,88,108)(H,89,109)(H,90,113)(H,91,101)(H,92,102)(H,93,103)(H,94,107)(H,95,110);19-21,24-25,42-46,48-51,59-62H,18,22-23,26-41H2,1-17H3,(H,71,92)(H,72,93)(H,73,97)(H,74,84)(H,75,86)(H,76,87)(H,77,85)(H,78,88)(H,79,91)(H,80,94);29H,5-28H2,1-4H3,(H,39,52)(H,40,53)(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,49,50)/t62-,63+,64?,67-,68?,69-,70+,77-,78-,79-,80+;44-,45+,46?,48-,49?,50-,51+,59-,60-,61-,62+;/m00./s1
InChIKeyGHAIOUCJPUFRTO-NEFSBXHFSA-N
MW4181.94 g/mol
LogP-2.63
Rot. Bonds159

About tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid

tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid (PubChem CID 158253738) has the molecular formula C195H331N31O67 and a molecular weight of 4181.94 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid
PubChem CID158253738
Molecular FormulaC195H331N31O67
Molecular Weight4181.94 g/mol
Exact Mass4179.34
IUPAC Nametert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)OC(C)(C)C)C(=O)NCCOC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(COC(=O)NCCC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C87H146N12O28.C70H117N13O20.C38H68N6O19/c1-15-62(6)79(97(11)85(111)77(60(2)3)95-84(110)78(61(4)5)96(9)10)70(115-13)57-76(106)98-34-19-25-69(98)80(116-14)63(7)81(107)94-67(56-65-22-17-16-18-23-65)82(108)88-31-21-37-126-86(112)64(8)92-72(102)28-32-90-87(113)127-59-68(83(109)89-33-39-119-44-45-121-48-49-123-52-53-125-55-54-124-51-50-122-47-46-120-41-40-114-12)93-73(103)58-91-71(101)30-38-118-43-42-117-36-20-24-66(100)29-35-99-74(104)26-27-75(99)105;1-18-44(6)61(82(14)67(95)59(42(2)3)80-66(94)60(43(4)5)81(12)13)51(99-16)37-57(89)83-33-22-26-50(83)62(100-17)45(7)63(91)79-48(36-47-24-20-19-21-25-47)64(92)71-30-23-34-101-68(96)46(8)77-53(85)29-31-73-69(97)102-41-49(65(93)72-32-35-98-15)78-56(88)40-76-55(87)39-75-54(86)38-74-52(84)27-28-58(90)103-70(9,10)11;1-38(2,3)63-35(51)6-5-30(45)41-25-31(46)42-26-32(47)43-27-33(48)44-29(28-62-37(53)40-8-7-34(49)50)36(52)39-9-10-55-13-14-57-17-18-59-21-22-61-24-23-60-20-19-58-16-15-56-12-11-54-4/h16-18,22-23,26-27,60-64,67-70,77-80H,15,19-21,24-25,28-59H2,1-14H3,(H,88,108)(H,89,109)(H,90,113)(H,91,101)(H,92,102)(H,93,103)(H,94,107)(H,95,110);19-21,24-25,42-46,48-51,59-62H,18,22-23,26-41H2,1-17H3,(H,71,92)(H,72,93)(H,73,97)(H,74,84)(H,75,86)(H,76,87)(H,77,85)(H,78,88)(H,79,91)(H,80,94);29H,5-28H2,1-4H3,(H,39,52)(H,40,53)(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,49,50)/t62-,63+,64?,67-,68?,69-,70+,77-,78-,79-,80+;44-,45+,46?,48-,49?,50-,51+,59-,60-,61-,62+;/m00./s1
InChIKeyGHAIOUCJPUFRTO-NEFSBXHFSA-N
XLogP-2.63
TPSA1223.05 Ų
H-Bond Donors25
H-Bond Acceptors68
Rotatable Bonds159
Heavy Atoms293
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004181.94
LogP ≤ 5-2.63
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1068

Analyze tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoylamino]-5-oxopentanoic acid
CID 134572492
4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 167317032
3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]pentoxy]carbonylamino]propanoylamino]propanoate
CID 167619461
4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[2-[[2-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxo-3-[[(8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]amino]propoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 161135945
(2S)-4-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[[2-[[2-[[2-[3-[3-(2,2-dimethylpropoxy)propanoylamino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 167598345
(2S)-5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 167674638
(2S)-4-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-[[(2S)-5-[3-(2,2-dimethylpropoxy)propanoylamino]-4-oxo-2-[[(2S,8S,9R,10R,11R)-8,9,10,11,12-pentahydroxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]dodecan-2-yl]carbamoyl]pentoxy]carbonylamino]propanoylamino]-4-oxobutanoic acid
CID 167653228
CID 167695580
CID 167695580
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
CID 157169340
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[3-[2-[2-[3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate
CID 159618104
2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethyl (2S)-2-[3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoylamino]propanoate;bis(N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanamide);bis(3-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl]sulfanylpropanoic acid);bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol)
CID 158637465
prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 90090758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid?
The IUPAC name of tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid (CID 158253738) is tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid.
What is the SMILES notation for tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid?
The canonical SMILES for tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)C(C)NC(=O)CCNC(=O)OCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)OC(C)(C)C)C(=O)NCCOC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(COC(=O)NCCC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid?
The InChIKey is GHAIOUCJPUFRTO-NEFSBXHFSA-N. The full InChI is InChI=1S/C87H146N12O28.C70H117N13O20.C38H68N6O19/c1-15-62(6)79(97(11)85(111)77(60(2)3)95-84(110)78(61(4)5)96(9)10)70(115-13)57-76(106)98-34-19-25-69(98)80(116-14)63(7)81(107)94-67(56-65-22-17-16-18-23-65)82(108)88-31-21-37-126-86(112)64(8)92-72(102)28-32-90-87(113)127-59-68(83(109)89-33-39-119-44-45-121-48-49-123-52-53-125-55-54-124-51-50-122-47-46-120-41-40-114-12)93-73(103)58-91-71(101)30-38-118-43-42-117-36-20-24-66(100)29-35-99-74(104)26-27-75(99)105;1-18-44(6)61(82(14)67(95)59(42(2)3)80-66(94)60(43(4)5)81(12)13)51(99-16)37-57(89)83-33-22-26-50(83)62(100-17)45(7)63(91)79-48(36-47-24-20-19-21-25-47)64(92)71-30-23-34-101-68(96)46(8)77-53(85)29-31-73-69(97)102-41-49(65(93)72-32-35-98-15)78-56(88)40-76-55(87)39-75-54(86)38-74-52(84)27-28-58(90)103-70(9,10)11;1-38(2,3)63-35(51)6-5-30(45)41-25-31(46)42-26-32(47)43-27-33(48)44-29(28-62-37(53)40-8-7-34(49)50)36(52)39-9-10-55-13-14-57-17-18-59-21-22-61-24-23-60-20-19-58-16-15-56-12-11-54-4/h16-18,22-23,26-27,60-64,67-70,77-80H,15,19-21,24-25,28-59H2,1-14H3,(H,88,108)(H,89,109)(H,90,113)(H,91,101)(H,92,102)(H,93,103)(H,94,107)(H,95,110);19-21,24-25,42-46,48-51,59-62H,18,22-23,26-41H2,1-17H3,(H,71,92)(H,72,93)(H,73,97)(H,74,84)(H,75,86)(H,76,87)(H,77,85)(H,78,88)(H,79,91)(H,80,94);29H,5-28H2,1-4H3,(H,39,52)(H,40,53)(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,49,50)/t62-,63+,64?,67-,68?,69-,70+,77-,78-,79-,80+;44-,45+,46?,48-,49?,50-,51+,59-,60-,61-,62+;/m00./s1.
What are the key properties of tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid?
tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid has a molecular weight of 4181.94 g/mol, XLogP of -2.63, 159 rotatable bonds, 25 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[2-[[2-[[3-[[3-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamoyloxy]-1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl 2-[3-[[2-[[2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]acetyl]amino]-3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]carbonylamino]propanoylamino]propanoate;3-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxopropoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 158253738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).