General Information of the Compound
| Compound ID |
CP0423197
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| Compound Name |
(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C162H248N44O41
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| Molecular Weight |
3468.033
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C1Cc2ccccc2C1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C162H248N44O41/c1-80(2)60-107(183-121(214)75-176-134(220)88(17)180-141(227)108(61-81(3)4)189-139(225)104(50-36-56-172-161(168)246)185-144(230)112(68-99-72-170-79-179-99)193-157(243)131(91(20)210)203-155(241)128(86(13)14)199-147(233)111(182-92(21)211)67-98-71-174-101-47-31-30-46-100(98)101)142(228)190-109(62-82(5)6)143(229)196-116(78-208)149(235)186-105(51-37-57-173-162(169)247)140(226)195-115(77-207)136(222)177-73-120(213)175-74-122(215)197-126(84(9)10)154(240)200-127(85(11)12)153(239)187-103(49-33-35-55-171-160(166)167)137(223)184-102(48-32-34-54-163)138(224)192-113(69-119(164)212)145(231)191-110(64-94-42-26-23-27-43-94)146(232)201-129(87(15)16)159(245)206-59-39-53-118(206)151(237)202-130(90(19)209)156(242)194-114(70-124(217)218)148(234)198-125(83(7)8)152(238)178-76-123(216)205-58-38-52-117(205)150(236)204-132(97-65-95-44-28-29-45-96(95)66-97)158(244)181-89(18)135(221)188-106(133(165)219)63-93-40-24-22-25-41-93/h22-31,40-47,71-72,79-91,97,102-118,125-132,174,207-210H,32-39,48-70,73-78,163H2,1-21H3,(H2,164,212)(H2,165,219)(H,170,179)(H,175,213)(H,176,220)(H,177,222)(H,178,238)(H,180,227)(H,181,244)(H,182,211)(H,183,214)(H,184,223)(H,185,230)(H,186,235)(H,187,239)(H,188,221)(H,189,225)(H,190,228)(H,191,231)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,229)(H,197,215)(H,198,234)(H,199,233)(H,200,240)(H,201,232)(H,202,237)(H,203,241)(H,204,236)(H,217,218)(H4,166,167,171)(H3,168,172,246)(H3,169,173,247)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,125-,126-,127-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
VUUVMIDUKIKCEU-SOPDNQSPSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound