General Information of the Compound
| Compound ID |
CP0962290
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| Compound Name |
(4S)-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(4R,7S,10S,13S,16S,19S,22S,25R)-25-amino-13-(3-amino-3-oxo-propyl)-22-(3-guanidinopropyl)-7-(hydroxymethyl)-10,16-bis(1H-imidazol-5-ylmethyl)-19-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-5-oxo-pentanoic acid
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| Formula |
C154H236N54O42S2
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| Molecular Weight |
3580.052
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C154H236N54O42S2/c1-12-74(5)117(144(245)190-96(35-23-51-175-154(167)168)147(248)206-52-25-38-108(206)141(242)201-116(73(3)4)142(243)178-65-112(217)185-91(32-20-48-172-151(161)162)128(229)191-97(122(158)223)55-81-27-15-14-16-28-81)200-113(218)67-177-126(227)90(31-19-47-171-150(159)160)184-111(216)66-179-143(244)119(78(9)210)203-135(236)98(56-82-39-41-86(213)42-40-82)194-132(233)99(57-83-62-176-89-30-18-17-29-87(83)89)192-124(225)77(8)183-139(240)106-36-24-53-207(106)148(249)103(60-110(157)215)197-145(246)118(75(6)13-2)202-136(237)102(61-115(221)222)196-140(241)107-37-26-54-208(107)149(250)121(80(11)212)205-130(231)93(34-22-50-174-153(165)166)189-146(247)120(79(10)211)204-131(232)95(44-46-114(219)220)188-138(239)105-70-252-251-69-88(155)125(226)186-92(33-21-49-173-152(163)164)127(228)182-76(7)123(224)193-100(58-84-63-169-71-180-84)133(234)187-94(43-45-109(156)214)129(230)195-101(59-85-64-170-72-181-85)134(235)198-104(68-209)137(238)199-105/h14-18,27-30,39-42,62-64,71-80,88,90-108,116-121,176,209-213H,12-13,19-26,31-38,43-61,65-70,155H2,1-11H3,(H2,156,214)(H2,157,215)(H2,158,223)(H,169,180)(H,170,181)(H,177,227)(H,178,243)(H,179,244)(H,182,228)(H,183,240)(H,184,216)(H,185,217)(H,186,226)(H,187,234)(H,188,239)(H,189,247)(H,190,245)(H,191,229)(H,192,225)(H,193,224)(H,194,233)(H,195,230)(H,196,241)(H,197,246)(H,198,235)(H,199,238)(H,200,218)(H,201,242)(H,202,237)(H,203,236)(H,204,232)(H,205,231)(H,219,220)(H,221,222)(H4,159,160,171)(H4,161,162,172)(H4,163,164,173)(H4,165,166,174)(H4,167,168,175)/t74-,75-,76-,77-,78+,79+,80+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,116-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
NJVWJVWHVYDJIZ-NIEFGHGQSA-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