General Information of the Compound
| Compound ID |
CP0968103
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| Compound Name |
(4S)-5-[[2-[[(1S,2R)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]amino]-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C162H240N40O47S
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| Molecular Weight |
3532.002
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC
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| InChI |
InChI=1S/C162H240N40O47S/c1-18-82(10)130(202-157(244)119(77-204)196-147(234)109(66-92-43-47-96(207)48-44-92)187-153(240)117(72-128(219)220)192-156(243)118(76-203)197-161(248)132(84(12)20-3)201-155(242)111(65-90-35-25-22-26-36-90)193-162(249)133(88(16)205)198-124(212)75-173-139(226)102(52-56-125(213)214)179-135(222)85(13)175-138(225)98(165)63-91-41-45-95(206)46-42-91)159(246)177-87(15)137(224)181-106(57-60-250-17)143(230)191-115(70-126(215)216)151(238)182-101(40-30-32-59-164)144(231)200-131(83(11)19-2)160(247)194-113(68-94-74-171-78-174-94)149(236)184-104(50-54-121(167)209)141(228)183-105(51-55-122(168)210)142(229)190-116(71-127(217)218)152(239)188-110(64-89-33-23-21-24-34-89)154(241)199-129(81(8)9)158(245)195-114(69-123(169)211)150(237)189-112(67-93-73-172-99-38-28-27-37-97(93)99)148(235)186-108(62-80(6)7)146(233)185-107(61-79(4)5)145(232)176-86(14)136(223)180-103(49-53-120(166)208)140(227)178-100(134(170)221)39-29-31-58-163/h21-28,33-38,41-48,73-74,78-88,98,100-119,129-133,172,203-207H,18-20,29-32,39-40,49-72,75-77,163-165H2,1-17H3,(H2,166,208)(H2,167,209)(H2,168,210)(H2,169,211)(H2,170,221)(H,171,174)(H,173,226)(H,175,225)(H,176,232)(H,177,246)(H,178,227)(H,179,222)(H,180,223)(H,181,224)(H,182,238)(H,183,228)(H,184,236)(H,185,233)(H,186,235)(H,187,240)(H,188,239)(H,189,237)(H,190,229)(H,191,230)(H,192,243)(H,193,249)(H,194,247)(H,195,245)(H,196,234)(H,197,248)(H,198,212)(H,199,241)(H,200,231)(H,201,242)(H,202,244)(H,213,214)(H,215,216)(H,217,218)(H,219,220)/t82-,83-,84-,85+,86-,87-,88+,98-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
NNIAYXUJCSWQRS-NWVSJNKTSA-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