(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C157H244N47O46P3S2 — CID 155488946

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)NCCC[C@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCC(=O)SCC/N=C(\O)CC/N=C(\O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)/N=C(\O)[C@H](CCSC)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)C(N)CO)/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)/C(O)=N/C/C(O)=N/[C@@H](CCCCN)C(=O)N1CCC[C@H]1/C(O)=N/[C@H](/C(O)=N/C/C(O)=N/[C@H](CCCCN)/C(O)=N/[C@H](CCCCN)/C(O)=N/[C@H](CCCN/C(N)=N/[H])/C(O)=N/[C@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@H](/C(O)=N/[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C157H244N47O46P3S2/c1-85(2)121(145(230)178-77-118(210)183-98(33-15-19-55-158)132(217)185-99(34-16-20-56-159)133(218)186-101(37-23-59-173-154(164)165)134(219)191-106(39-25-61-175-156(168)169)150(235)202-65-27-41-114(202)144(229)200-123(87(5)6)146(231)190-100(35-17-21-57-160)138(223)198-122(86(3)4)147(232)196-111(71-90-45-49-94(208)50-46-90)151(236)203-66-28-42-115(203)153(237)238)199-143(228)113-40-26-64-201(113)149(234)105(36-18-22-58-161)184-119(211)76-177-131(216)109(72-91-74-176-97-32-14-13-31-95(91)97)194-135(220)102(38-24-60-174-155(166)167)187-139(224)108(69-88-29-11-10-12-30-88)193-141(226)110(73-92-75-170-82-179-92)195-136(221)103(188-137(222)104(54-67-254-9)189-142(227)112(79-206)197-140(225)107(192-130(215)96(162)78-205)70-89-43-47-93(207)48-44-89)51-52-120(212)255-68-63-171-117(209)53-62-172-148(233)127(214)157(7,8)81-247-253(244,245)250-252(242,243)246-80-116-126(249-251(239,240)241)125(213)152(248-116)204-84-182-124-128(163)180-83-181-129(124)204/h10-14,29-32,43-50,74-75,82-87,96,98-116,121-123,125-127,152,176,205-208,213-214H,15-28,33-42,51-73,76-81,158-162H2,1-9H3,(H,170,179)(H,171,209)(H,172,233)(H,177,216)(H,178,230)(H,183,210)(H,184,211)(H,185,217)(H,186,218)(H,187,224)(H,188,222)(H,189,227)(H,190,231)(H,191,219)(H,192,215)(H,193,226)(H,194,220)(H,195,221)(H,196,232)(H,197,225)(H,198,223)(H,199,228)(H,200,229)(H,237,238)(H,242,243)(H,244,245)(H2,163,180,181)(H4,164,165,173)(H4,166,167,174)(H4,168,169,175)(H2,239,240,241)/t96?,98-,99-,100+,101-,102+,103+,104+,105+,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116?,121+,122+,123+,125?,126?,127?,152?/m1/s1
InChIKeyGVGMVYDMYQPPMD-LZFKEZRRSA-N
MW3683.02 g/mol
LogP9.12
Rot. Bonds112

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155488946) has the molecular formula C157H244N47O46P3S2 and a molecular weight of 3683.02 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID155488946
Molecular FormulaC157H244N47O46P3S2
Molecular Weight3683.02 g/mol
Exact Mass3680.69
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)NCCC[C@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCC(=O)SCC/N=C(\O)CC/N=C(\O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)/N=C(\O)[C@H](CCSC)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)C(N)CO)/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)/C(O)=N/C/C(O)=N/[C@@H](CCCCN)C(=O)N1CCC[C@H]1/C(O)=N/[C@H](/C(O)=N/C/C(O)=N/[C@H](CCCCN)/C(O)=N/[C@H](CCCCN)/C(O)=N/[C@H](CCCN/C(N)=N/[H])/C(O)=N/[C@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@H](/C(O)=N/[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C157H244N47O46P3S2/c1-85(2)121(145(230)178-77-118(210)183-98(33-15-19-55-158)132(217)185-99(34-16-20-56-159)133(218)186-101(37-23-59-173-154(164)165)134(219)191-106(39-25-61-175-156(168)169)150(235)202-65-27-41-114(202)144(229)200-123(87(5)6)146(231)190-100(35-17-21-57-160)138(223)198-122(86(3)4)147(232)196-111(71-90-45-49-94(208)50-46-90)151(236)203-66-28-42-115(203)153(237)238)199-143(228)113-40-26-64-201(113)149(234)105(36-18-22-58-161)184-119(211)76-177-131(216)109(72-91-74-176-97-32-14-13-31-95(91)97)194-135(220)102(38-24-60-174-155(166)167)187-139(224)108(69-88-29-11-10-12-30-88)193-141(226)110(73-92-75-170-82-179-92)195-136(221)103(188-137(222)104(54-67-254-9)189-142(227)112(79-206)197-140(225)107(192-130(215)96(162)78-205)70-89-43-47-93(207)48-44-89)51-52-120(212)255-68-63-171-117(209)53-62-172-148(233)127(214)157(7,8)81-247-253(244,245)250-252(242,243)246-80-116-126(249-251(239,240)241)125(213)152(248-116)204-84-182-124-128(163)180-83-181-129(124)204/h10-14,29-32,43-50,74-75,82-87,96,98-116,121-123,125-127,152,176,205-208,213-214H,15-28,33-42,51-73,76-81,158-162H2,1-9H3,(H,170,179)(H,171,209)(H,172,233)(H,177,216)(H,178,230)(H,183,210)(H,184,211)(H,185,217)(H,186,218)(H,187,224)(H,188,222)(H,189,227)(H,190,231)(H,191,219)(H,192,215)(H,193,226)(H,194,220)(H,195,221)(H,196,232)(H,197,225)(H,198,223)(H,199,228)(H,200,229)(H,237,238)(H,242,243)(H,244,245)(H2,163,180,181)(H4,164,165,173)(H4,166,167,174)(H4,168,169,175)(H2,239,240,241)/t96?,98-,99-,100+,101-,102+,103+,104+,105+,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116?,121+,122+,123+,125?,126?,127?,152?/m1/s1
InChIKeyGVGMVYDMYQPPMD-LZFKEZRRSA-N
XLogP9.12
TPSA1561.83 Ų
H-Bond Donors50
H-Bond Acceptors57
Rotatable Bonds112
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003683.02
LogP ≤ 59.12
H-Bond Donors ≤ 550
H-Bond Acceptors ≤ 1057

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 155488946) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)NCCC[C@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCC(=O)SCC/N=C(\O)CC/N=C(\O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)/N=C(\O)[C@H](CCSC)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)C(N)CO)/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)/C(O)=N/C/C(O)=N/[C@@H](CCCCN)C(=O)N1CCC[C@H]1/C(O)=N/[C@H](/C(O)=N/C/C(O)=N/[C@H](CCCCN)/C(O)=N/[C@H](CCCCN)/C(O)=N/[C@H](CCCN/C(N)=N/[H])/C(O)=N/[C@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@H](/C(O)=N/[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GVGMVYDMYQPPMD-LZFKEZRRSA-N. The full InChI is InChI=1S/C157H244N47O46P3S2/c1-85(2)121(145(230)178-77-118(210)183-98(33-15-19-55-158)132(217)185-99(34-16-20-56-159)133(218)186-101(37-23-59-173-154(164)165)134(219)191-106(39-25-61-175-156(168)169)150(235)202-65-27-41-114(202)144(229)200-123(87(5)6)146(231)190-100(35-17-21-57-160)138(223)198-122(86(3)4)147(232)196-111(71-90-45-49-94(208)50-46-90)151(236)203-66-28-42-115(203)153(237)238)199-143(228)113-40-26-64-201(113)149(234)105(36-18-22-58-161)184-119(211)76-177-131(216)109(72-91-74-176-97-32-14-13-31-95(91)97)194-135(220)102(38-24-60-174-155(166)167)187-139(224)108(69-88-29-11-10-12-30-88)193-141(226)110(73-92-75-170-82-179-92)195-136(221)103(188-137(222)104(54-67-254-9)189-142(227)112(79-206)197-140(225)107(192-130(215)96(162)78-205)70-89-43-47-93(207)48-44-89)51-52-120(212)255-68-63-171-117(209)53-62-172-148(233)127(214)157(7,8)81-247-253(244,245)250-252(242,243)246-80-116-126(249-251(239,240)241)125(213)152(248-116)204-84-182-124-128(163)180-83-181-129(124)204/h10-14,29-32,43-50,74-75,82-87,96,98-116,121-123,125-127,152,176,205-208,213-214H,15-28,33-42,51-73,76-81,158-162H2,1-9H3,(H,170,179)(H,171,209)(H,172,233)(H,177,216)(H,178,230)(H,183,210)(H,184,211)(H,185,217)(H,186,218)(H,187,224)(H,188,222)(H,189,227)(H,190,231)(H,191,219)(H,192,215)(H,193,226)(H,194,220)(H,195,221)(H,196,232)(H,197,225)(H,198,223)(H,199,228)(H,200,229)(H,237,238)(H,242,243)(H,244,245)(H2,163,180,181)(H4,164,165,173)(H4,166,167,174)(H4,168,169,175)(H2,239,240,241)/t96?,98-,99-,100+,101-,102+,103+,104+,105+,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116?,121+,122+,123+,125?,126?,127?,152?/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 3683.02 g/mol, XLogP of 9.12, 112 rotatable bonds, 50 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155488946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).