General Information of the Compound
| Compound ID |
CP0962291
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[[(3S,6S,9S,12R,17R,20S,23S,26S)-17-[[(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]carbamoyl]-3-(2-amino-2-oxo-ethyl)-9-(carboxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-6-[(1S)-1-methylpropyl]-2,5,8,11,19,22,25-heptaoxo-14,15-dithia-1,4,7,10,18,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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| Formula |
C148H234N54O42S3
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| Molecular Weight |
3538.037
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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]1CSSC[C@H](NC(=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](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[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/C148H234N54O42S3/c1-13-70(5)111(138(239)185-91(35-24-47-169-148(161)162)142(243)201-48-26-37-102(201)135(236)196-110(69(3)4)136(237)172-60-106(211)179-85(32-21-44-166-145(155)156)122(223)186-92(116(152)217)51-77-27-16-15-17-28-77)195-107(212)62-171-120(221)84(31-20-43-165-144(153)154)178-105(210)61-173-137(238)113(74(9)205)198-133(234)100-66-247-246-65-99(132(233)190-96(56-109(215)216)130(231)197-112(71(6)14-2)139(240)191-97(55-104(151)209)143(244)202-49-25-36-101(202)134(235)177-73(8)118(219)187-93(127(228)193-100)52-78-57-170-83-30-19-18-29-81(78)83)194-141(242)115(76(11)207)199-125(226)87(34-23-46-168-147(159)160)184-140(241)114(75(10)206)200-126(227)89(39-41-108(213)214)181-124(225)90(42-50-245-12)183-131(232)98(64-204)192-129(230)95(54-80-59-164-68-175-80)189-123(224)88(38-40-103(150)208)182-128(229)94(53-79-58-163-67-174-79)188-117(218)72(7)176-121(222)86(33-22-45-167-146(157)158)180-119(220)82(149)63-203/h15-19,27-30,57-59,67-76,82,84-102,110-115,170,203-207H,13-14,20-26,31-56,60-66,149H2,1-12H3,(H2,150,208)(H2,151,209)(H2,152,217)(H,163,174)(H,164,175)(H,171,221)(H,172,237)(H,173,238)(H,176,222)(H,177,235)(H,178,210)(H,179,211)(H,180,220)(H,181,225)(H,182,229)(H,183,232)(H,184,241)(H,185,239)(H,186,223)(H,187,219)(H,188,218)(H,189,224)(H,190,233)(H,191,240)(H,192,230)(H,193,228)(H,194,242)(H,195,212)(H,196,236)(H,197,231)(H,198,234)(H,199,226)(H,200,227)(H,213,214)(H,215,216)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/t70-,71-,72-,73-,74+,75+,76+,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-,113-,114-,115-/m0/s1
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| InChIKey |
CILVUOOQFLUJEP-XMJZAQSYSA-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