3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C150H242N56O35S5 — CID 58851089

IUPAC3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)NCCCC(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@H](N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC)C(=O)NCCCC[C@H](NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(N)=O)C(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIInChI=1S/C150H242N56O35S5/c1-77(2)115(141(240)206-65-21-34-110(206)138(237)198-103(70-113(212)213)134(233)195-101(132(231)184-78(3)117(155)216)66-79-37-45-83(207)46-38-79)202-135(234)104(71-114(214)215)196-133(232)102(67-80-39-47-84(208)48-40-80)197-137(236)109-33-20-64-205(109)140(239)106(69-82-43-51-86(210)52-44-82)200-122(221)90(154)75-246-244-73-88(152)120(219)188-96(27-14-58-179-145(163)164)128(227)193-100(31-18-62-183-149(171)172)131(230)194-98(29-16-60-181-147(167)168)129(228)189-92(123(222)174-53-9-7-22-91(118(156)217)186-126(225)97(28-15-59-180-146(165)166)191-125(224)94(25-12-56-177-143(159)160)185-112(211)36-6-5-35-111-116-107(76-242-111)201-150(241)203-116)23-8-10-54-175-124(223)93(24-11-55-176-142(157)158)190-130(229)99(30-17-61-182-148(169)170)192-127(226)95(26-13-57-178-144(161)162)187-119(218)87(151)72-243-245-74-89(153)121(220)199-105(68-81-41-49-85(209)50-42-81)139(238)204-63-19-32-108(204)136(235)173-4/h37-52,77-78,87-111,115-116,207-210H,5-36,53-76,151-154H2,1-4H3,(H2,155,216)(H2,156,217)(H,173,235)(H,174,222)(H,175,223)(H,184,231)(H,185,211)(H,186,225)(H,187,218)(H,188,219)(H,189,228)(H,190,229)(H,191,224)(H,192,226)(H,193,227)(H,194,230)(H,195,233)(H,196,232)(H,197,236)(H,198,237)(H,199,220)(H,200,221)(H,202,234)(H,212,213)(H,214,215)(H4,157,158,176)(H4,159,160,177)(H4,161,162,178)(H4,163,164,179)(H4,165,166,180)(H4,167,168,181)(H4,169,170,182)(H4,171,172,183)(H2,201,203,241)/t78?,87-,88+,89?,90?,91+,92+,93?,94+,95?,96?,97+,98?,99?,100?,101?,102?,103?,104?,105?,106?,107+,108?,109?,110?,111+,115?,116+/m1/s1
InChIKeyVESQDOLMWUUDHU-QERYOQNGSA-N
MW3550.28 g/mol
LogP-13.70
Rot. Bonds113

About 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 58851089) has the molecular formula C150H242N56O35S5 and a molecular weight of 3550.28 g/mol. Its IUPAC name is 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID58851089
Molecular FormulaC150H242N56O35S5
Molecular Weight3550.28 g/mol
Exact Mass3547.75
IUPAC Name3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)NCCCC(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@H](N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC)C(=O)NCCCC[C@H](NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(N)=O)C(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
InChIInChI=1S/C150H242N56O35S5/c1-77(2)115(141(240)206-65-21-34-110(206)138(237)198-103(70-113(212)213)134(233)195-101(132(231)184-78(3)117(155)216)66-79-37-45-83(207)46-38-79)202-135(234)104(71-114(214)215)196-133(232)102(67-80-39-47-84(208)48-40-80)197-137(236)109-33-20-64-205(109)140(239)106(69-82-43-51-86(210)52-44-82)200-122(221)90(154)75-246-244-73-88(152)120(219)188-96(27-14-58-179-145(163)164)128(227)193-100(31-18-62-183-149(171)172)131(230)194-98(29-16-60-181-147(167)168)129(228)189-92(123(222)174-53-9-7-22-91(118(156)217)186-126(225)97(28-15-59-180-146(165)166)191-125(224)94(25-12-56-177-143(159)160)185-112(211)36-6-5-35-111-116-107(76-242-111)201-150(241)203-116)23-8-10-54-175-124(223)93(24-11-55-176-142(157)158)190-130(229)99(30-17-61-182-148(169)170)192-127(226)95(26-13-57-178-144(161)162)187-119(218)87(151)72-243-245-74-89(153)121(220)199-105(68-81-41-49-85(209)50-42-81)139(238)204-63-19-32-108(204)136(235)173-4/h37-52,77-78,87-111,115-116,207-210H,5-36,53-76,151-154H2,1-4H3,(H2,155,216)(H2,156,217)(H,173,235)(H,174,222)(H,175,223)(H,184,231)(H,185,211)(H,186,225)(H,187,218)(H,188,219)(H,189,228)(H,190,229)(H,191,224)(H,192,226)(H,193,227)(H,194,230)(H,195,233)(H,196,232)(H,197,236)(H,198,237)(H,199,220)(H,200,221)(H,202,234)(H,212,213)(H,214,215)(H4,157,158,176)(H4,159,160,177)(H4,161,162,178)(H4,163,164,179)(H4,165,166,180)(H4,167,168,181)(H4,169,170,182)(H4,171,172,183)(H2,201,203,241)/t78?,87-,88+,89?,90?,91+,92+,93?,94+,95?,96?,97+,98?,99?,100?,101?,102?,103?,104?,105?,106?,107+,108?,109?,110?,111+,115?,116+/m1/s1
InChIKeyVESQDOLMWUUDHU-QERYOQNGSA-N
XLogP-13.70
TPSA1554.14 Ų
H-Bond Donors59
H-Bond Acceptors50
Rotatable Bonds113
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003550.28
LogP ≤ 5-13.70
H-Bond Donors ≤ 559
H-Bond Acceptors ≤ 1050

Analyze 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[1-[[1-[[1-[[1-[[1-[[(5R)-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-5-[[2-[[2-[[2-[2-[[2-[[2-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid
CID 58851082
(3S)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 71602763
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 155532025
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 155568589
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 127038560
(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 175902036
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 131850030
5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603938
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603936
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 175902003
(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 163332388
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
CID 175901953

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 58851089) is 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCCC(NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@H](N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC)C(=O)NCCCC[C@H](NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(N)=O)C(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O.
What is the InChIKey of 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is VESQDOLMWUUDHU-QERYOQNGSA-N. The full InChI is InChI=1S/C150H242N56O35S5/c1-77(2)115(141(240)206-65-21-34-110(206)138(237)198-103(70-113(212)213)134(233)195-101(132(231)184-78(3)117(155)216)66-79-37-45-83(207)46-38-79)202-135(234)104(71-114(214)215)196-133(232)102(67-80-39-47-84(208)48-40-80)197-137(236)109-33-20-64-205(109)140(239)106(69-82-43-51-86(210)52-44-82)200-122(221)90(154)75-246-244-73-88(152)120(219)188-96(27-14-58-179-145(163)164)128(227)193-100(31-18-62-183-149(171)172)131(230)194-98(29-16-60-181-147(167)168)129(228)189-92(123(222)174-53-9-7-22-91(118(156)217)186-126(225)97(28-15-59-180-146(165)166)191-125(224)94(25-12-56-177-143(159)160)185-112(211)36-6-5-35-111-116-107(76-242-111)201-150(241)203-116)23-8-10-54-175-124(223)93(24-11-55-176-142(157)158)190-130(229)99(30-17-61-182-148(169)170)192-127(226)95(26-13-57-178-144(161)162)187-119(218)87(151)72-243-245-74-89(153)121(220)199-105(68-81-41-49-85(209)50-42-81)139(238)204-63-19-32-108(204)136(235)173-4/h37-52,77-78,87-111,115-116,207-210H,5-36,53-76,151-154H2,1-4H3,(H2,155,216)(H2,156,217)(H,173,235)(H,174,222)(H,175,223)(H,184,231)(H,185,211)(H,186,225)(H,187,218)(H,188,219)(H,189,228)(H,190,229)(H,191,224)(H,192,226)(H,193,227)(H,194,230)(H,195,233)(H,196,232)(H,197,236)(H,198,237)(H,199,220)(H,200,221)(H,202,234)(H,212,213)(H,214,215)(H4,157,158,176)(H4,159,160,177)(H4,161,162,178)(H4,163,164,179)(H4,165,166,180)(H4,167,168,181)(H4,169,170,182)(H4,171,172,183)(H2,201,203,241)/t78?,87-,88+,89?,90?,91+,92+,93?,94+,95?,96?,97+,98?,99?,100?,101?,102?,103?,104?,105?,106?,107+,108?,109?,110?,111+,115?,116+/m1/s1.
What are the key properties of 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 3550.28 g/mol, XLogP of -13.70, 113 rotatable bonds, 59 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[[2-[[2-[[1-[2-[[3-[[(2R)-3-[[1-[[1-[[1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-6-oxohexyl]amino]-6-[[2-[[2-[[2-[[(2S)-2-amino-3-[[2-amino-3-[[3-(4-hydroxyphenyl)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58851089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).