5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate

C260H311F2N23O60 — CID 165110256

IUPAC5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)C[C@@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)CCCCCC(CC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C(CC(=O)[C@H](Cc1ccc(CC(=O)OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccc(CC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](C)CC(=O)c2ccnc3ccccc23)c2ccccc12)C(=O)CC(C)(C)C)C(C)OC(C)(C)C.C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)CC[C@H](CC(=O)C[C@@H](CCC(=O)N[C@H](CCCCC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(N)cc2)Cc2ccc3ccccc3c2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c2ccccc12
InChIInChI=1S/C141H173F2N9O25.C119H138N14O35/c1-85(68-117(154)106-65-67-144-109-46-34-33-45-105(106)109)130(166)152-84-141(142,143)78-115(152)120(157)74-94-57-58-96(100-40-28-27-39-99(94)100)82-172-126(163)64-62-110(121(158)79-135(4,5)6)150-133(169)149-108(87(3)174-136(7,8)9)61-63-124(161)147-111(132(168)171-21)47-35-66-145-125(162)77-114(146-86(2)128-122(159)80-140(19,20)81-123(128)160)116(153)48-24-22-23-38-95(131(167)177-139(16,17)18)75-118(155)112(72-91-53-56-92-36-25-26-37-93(92)70-91)148-129(165)97(69-88-54-59-98(60-55-88)175-137(10,11)12)76-119(156)113(71-89-49-51-90(52-50-89)73-127(164)176-138(13,14)15)151-134(170)173-83-107-103-43-31-29-41-101(103)102-42-30-32-44-104(102)107;1-69(123-109(150)91-41-43-121-92-19-9-7-18-90(91)92)112(153)133-44-12-22-98(133)111(152)125-93-37-29-77(88-16-5-6-17-89(88)93)68-168-105(146)40-31-76(114(156)157)61-87(137)60-75(113(154)155)30-39-101(139)124-94(117(162)163)20-8-4-15-85(135)64-97(128-108(149)80-57-81(115(158)159)59-82(58-80)116(160)161)110(151)122-42-11-10-21-95(118(164)165)126-107(148)79(55-72-23-28-73-13-2-3-14-74(73)54-72)63-100(138)96(56-71-26-34-84(134)35-27-71)127-106(147)78(53-70-24-32-83(120)33-25-70)62-86(136)36-38-99(119(166)167)132-51-49-130(66-103(142)143)47-45-129(65-102(140)141)46-48-131(50-52-132)67-104(144)145/h25-34,36-37,39-46,49-60,65,67,70,85,87,95,97,107-108,110-115,146H,22-24,35,38,47-48,61-64,66,68-69,71-84H2,1-21H3,(H,145,162)(H,147,161)(H,148,165)(H,151,170)(H2,149,150,169);2-3,5-7,9,13-14,16-19,23-29,32-35,37,41,43,54,57-59,69,75-76,78-79,94-99,134H,4,8,10-12,15,20-22,30-31,36,38-40,42,44-53,55-56,60-68,120H2,1H3,(H,122,151)(H,123,150)(H,124,139)(H,125,152)(H,126,148)(H,127,147)(H,128,149)(H,140,141)(H,142,143)(H,144,145)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)/t85-,87?,95?,97?,108-,110-,111+,112+,113-,114+,115-;69-,75-,76-,78-,79+,94-,95-,96-,97-,98+,99-/m01/s1
InChIKeyZVEQVWPPQJTWLF-AEXRCHHESA-N
MW4756.45 g/mol
LogP29.12
Rot. Bonds124

About 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate

5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate (PubChem CID 165110256) has the molecular formula C260H311F2N23O60 and a molecular weight of 4756.45 g/mol. Its IUPAC name is 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate.

Molecular Properties

Compound Name5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate
PubChem CID165110256
Molecular FormulaC260H311F2N23O60
Molecular Weight4756.45 g/mol
Exact Mass4753.20
IUPAC Name5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate
SMILESCOC(=O)[C@@H](CCCNC(=O)C[C@@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)CCCCCC(CC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C(CC(=O)[C@H](Cc1ccc(CC(=O)OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccc(CC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](C)CC(=O)c2ccnc3ccccc23)c2ccccc12)C(=O)CC(C)(C)C)C(C)OC(C)(C)C.C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)CC[C@H](CC(=O)C[C@@H](CCC(=O)N[C@H](CCCCC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(N)cc2)Cc2ccc3ccccc3c2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c2ccccc12
InChIInChI=1S/C141H173F2N9O25.C119H138N14O35/c1-85(68-117(154)106-65-67-144-109-46-34-33-45-105(106)109)130(166)152-84-141(142,143)78-115(152)120(157)74-94-57-58-96(100-40-28-27-39-99(94)100)82-172-126(163)64-62-110(121(158)79-135(4,5)6)150-133(169)149-108(87(3)174-136(7,8)9)61-63-124(161)147-111(132(168)171-21)47-35-66-145-125(162)77-114(146-86(2)128-122(159)80-140(19,20)81-123(128)160)116(153)48-24-22-23-38-95(131(167)177-139(16,17)18)75-118(155)112(72-91-53-56-92-36-25-26-37-93(92)70-91)148-129(165)97(69-88-54-59-98(60-55-88)175-137(10,11)12)76-119(156)113(71-89-49-51-90(52-50-89)73-127(164)176-138(13,14)15)151-134(170)173-83-107-103-43-31-29-41-101(103)102-42-30-32-44-104(102)107;1-69(123-109(150)91-41-43-121-92-19-9-7-18-90(91)92)112(153)133-44-12-22-98(133)111(152)125-93-37-29-77(88-16-5-6-17-89(88)93)68-168-105(146)40-31-76(114(156)157)61-87(137)60-75(113(154)155)30-39-101(139)124-94(117(162)163)20-8-4-15-85(135)64-97(128-108(149)80-57-81(115(158)159)59-82(58-80)116(160)161)110(151)122-42-11-10-21-95(118(164)165)126-107(148)79(55-72-23-28-73-13-2-3-14-74(73)54-72)63-100(138)96(56-71-26-34-84(134)35-27-71)127-106(147)78(53-70-24-32-83(120)33-25-70)62-86(136)36-38-99(119(166)167)132-51-49-130(66-103(142)143)47-45-129(65-102(140)141)46-48-131(50-52-132)67-104(144)145/h25-34,36-37,39-46,49-60,65,67,70,85,87,95,97,107-108,110-115,146H,22-24,35,38,47-48,61-64,66,68-69,71-84H2,1-21H3,(H,145,162)(H,147,161)(H,148,165)(H,151,170)(H2,149,150,169);2-3,5-7,9,13-14,16-19,23-29,32-35,37,41,43,54,57-59,69,75-76,78-79,94-99,134H,4,8,10-12,15,20-22,30-31,36,38-40,42,44-53,55-56,60-68,120H2,1H3,(H,122,151)(H,123,150)(H,124,139)(H,125,152)(H,126,148)(H,127,147)(H,128,149)(H,140,141)(H,142,143)(H,144,145)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)/t85-,87?,95?,97?,108-,110-,111+,112+,113-,114+,115-;69-,75-,76-,78-,79+,94-,95-,96-,97-,98+,99-/m01/s1
InChIKeyZVEQVWPPQJTWLF-AEXRCHHESA-N
XLogP29.12
TPSA1235.90 Ų
H-Bond Donors26
H-Bond Acceptors58
Rotatable Bonds124
Heavy Atoms345
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004756.45
LogP ≤ 529.12
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1058

Analyze 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(3R,13R)-13-[[(2S,5S)-6-(4-aminophenyl)-5-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-10-carboxy-1-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-4-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-4-oxobutyl]carbamoylamino]butanoyl]amino]butyl]amino]-14-naphthalen-2-yl-1,4,12-trioxotetradecan-3-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-11-[[(4R)-4-[[(4S)-4-[[(4S)-7,7-dimethyl-1-[[4-[2-[(2S)-1-[(2S)-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methoxy]-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate
CID 165082846
5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 165037960
5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoate
CID 164957719
5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 155139052
(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155139279
2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 160860100
6-[[8-[[(5S)-5-carboxy-5-[[(1S)-1-carboxy-4-[1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]oxyethoxy]-4-oxobutyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[(2R)-2-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 167150999
prop-2-enyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11343802
tert-butyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;5-O-tert-butyl 1-O-methyl 2-aminopentanedioate;5-O-tert-butyl 1-O-methyl 2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;5-O-tert-butyl 1-O-methyl 2-[[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;5-O-tert-butyl 1-O-methyl 2-(imidazole-1-carbonylamino)pentanedioate;deuterio(iodo)methane;4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoic acid;4-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]benzoic acid;2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;9H-fluoren-9-ylmethyl (cyano-λ3-iodanyl)formate;methane;methyl trifluoromethanesulfonate;yttrium
CID 167693025
(2S)-2-[[(1S)-5-[[(11R)-11-[[(2S)-2-benzyl-9-(8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)-4,8-dioxononanoyl]amino]-10-oxo-12-phenyldodecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(11S)-11-[[(2R)-2-amino-3-phenylpropanoyl]amino]-12-phenyldodecanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate;tetratert-butyl 1-[(8S)-8-benzyl-9-[[(2R)-12-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3,12-dioxo-1-phenyldodecan-2-yl]amino]-2,6,9-trioxononyl]-8-methyl-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecane-3,6,10,13-tetracarboxylate
CID 161266491
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588137
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[2-[7-[2-[[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid
CID 76853480

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate?
The IUPAC name of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate (CID 165110256) is 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate.
What is the SMILES notation for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate?
The canonical SMILES for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate is COC(=O)[C@@H](CCCNC(=O)C[C@@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)CCCCCC(CC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C(CC(=O)[C@H](Cc1ccc(CC(=O)OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccc(CC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](C)CC(=O)c2ccnc3ccccc23)c2ccccc12)C(=O)CC(C)(C)C)C(C)OC(C)(C)C.C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)CC[C@H](CC(=O)C[C@@H](CCC(=O)N[C@H](CCCCC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(N)cc2)Cc2ccc3ccccc3c2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c2ccccc12.
What is the InChIKey of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate?
The InChIKey is ZVEQVWPPQJTWLF-AEXRCHHESA-N. The full InChI is InChI=1S/C141H173F2N9O25.C119H138N14O35/c1-85(68-117(154)106-65-67-144-109-46-34-33-45-105(106)109)130(166)152-84-141(142,143)78-115(152)120(157)74-94-57-58-96(100-40-28-27-39-99(94)100)82-172-126(163)64-62-110(121(158)79-135(4,5)6)150-133(169)149-108(87(3)174-136(7,8)9)61-63-124(161)147-111(132(168)171-21)47-35-66-145-125(162)77-114(146-86(2)128-122(159)80-140(19,20)81-123(128)160)116(153)48-24-22-23-38-95(131(167)177-139(16,17)18)75-118(155)112(72-91-53-56-92-36-25-26-37-93(92)70-91)148-129(165)97(69-88-54-59-98(60-55-88)175-137(10,11)12)76-119(156)113(71-89-49-51-90(52-50-89)73-127(164)176-138(13,14)15)151-134(170)173-83-107-103-43-31-29-41-101(103)102-42-30-32-44-104(102)107;1-69(123-109(150)91-41-43-121-92-19-9-7-18-90(91)92)112(153)133-44-12-22-98(133)111(152)125-93-37-29-77(88-16-5-6-17-89(88)93)68-168-105(146)40-31-76(114(156)157)61-87(137)60-75(113(154)155)30-39-101(139)124-94(117(162)163)20-8-4-15-85(135)64-97(128-108(149)80-57-81(115(158)159)59-82(58-80)116(160)161)110(151)122-42-11-10-21-95(118(164)165)126-107(148)79(55-72-23-28-73-13-2-3-14-74(73)54-72)63-100(138)96(56-71-26-34-84(134)35-27-71)127-106(147)78(53-70-24-32-83(120)33-25-70)62-86(136)36-38-99(119(166)167)132-51-49-130(66-103(142)143)47-45-129(65-102(140)141)46-48-131(50-52-132)67-104(144)145/h25-34,36-37,39-46,49-60,65,67,70,85,87,95,97,107-108,110-115,146H,22-24,35,38,47-48,61-64,66,68-69,71-84H2,1-21H3,(H,145,162)(H,147,161)(H,148,165)(H,151,170)(H2,149,150,169);2-3,5-7,9,13-14,16-19,23-29,32-35,37,41,43,54,57-59,69,75-76,78-79,94-99,134H,4,8,10-12,15,20-22,30-31,36,38-40,42,44-53,55-56,60-68,120H2,1H3,(H,122,151)(H,123,150)(H,124,139)(H,125,152)(H,126,148)(H,127,147)(H,128,149)(H,140,141)(H,142,143)(H,144,145)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)/t85-,87?,95?,97?,108-,110-,111+,112+,113-,114+,115-;69-,75-,76-,78-,79+,94-,95-,96-,97-,98+,99-/m01/s1.
What are the key properties of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate?
5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate has a molecular weight of 4756.45 g/mol, XLogP of 29.12, 124 rotatable bonds, 26 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid;tert-butyl (9R)-11-[[(4R)-4-[[(4S)-4-[[(4S)-1-[[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-methyl-4-oxo-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]naphthalen-1-yl]methoxy]-7,7-dimethyl-1,5-dioxooctan-4-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]hexanoyl]amino]-5-methoxy-5-oxopentyl]amino]-9-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-[(3R)-3-[[(2S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-4-naphthalen-2-yl-2-oxobutyl]-8,11-dioxoundecanoate is sourced from PubChem (CID 165110256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).