General Information of the Compound
| Compound ID |
CP0955857
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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-[[(3R,6S,9S,12S,15S,18S,21S,24R)-24-amino-12-(3-amino-3-oxo-propyl)-21-(3-guanidinopropyl)-6-(hydroxymethyl)-9,15-bis(1H-imidazol-5-ylmethyl)-18-methyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-5-oxo-pentanoic acid
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| Formula |
C162H250N56O44S2
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| Molecular Weight |
3750.264
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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]1CSCC(=O)NCCCCNC(=O)CSC[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/C162H250N56O44S2/c1-12-80(5)125(152(257)200-102(37-25-55-185-162(175)176)155(260)216-56-27-40-114(216)149(254)211-124(79(3)4)150(255)188-69-118(227)195-97(34-22-52-182-159(169)170)136(241)201-103(130(166)235)59-87-29-15-14-16-30-87)210-119(228)71-187-134(239)96(33-21-51-181-158(167)168)194-117(226)70-189-151(256)127(84(9)220)213-143(248)104(60-88-41-43-92(223)44-42-88)204-140(245)105(61-89-66-186-95-32-18-17-31-93(89)95)202-132(237)83(8)193-147(252)112-38-26-57-217(112)156(261)109(64-116(165)225)207-153(258)126(81(6)13-2)212-144(249)108(65-123(233)234)206-148(253)113-39-28-58-218(113)157(262)129(86(11)222)215-138(243)99(36-24-54-184-161(173)174)199-154(259)128(85(10)221)214-139(244)101(46-48-122(231)232)198-146(251)111-74-264-76-121(230)180-50-20-19-49-179-120(229)75-263-73-94(163)133(238)196-98(35-23-53-183-160(171)172)135(240)192-82(7)131(236)203-106(62-90-67-177-77-190-90)141(246)197-100(45-47-115(164)224)137(242)205-107(63-91-68-178-78-191-91)142(247)208-110(72-219)145(250)209-111/h14-18,29-32,41-44,66-68,77-86,94,96-114,124-129,186,219-223H,12-13,19-28,33-40,45-65,69-76,163H2,1-11H3,(H2,164,224)(H2,165,225)(H2,166,235)(H,177,190)(H,178,191)(H,179,229)(H,180,230)(H,187,239)(H,188,255)(H,189,256)(H,192,240)(H,193,252)(H,194,226)(H,195,227)(H,196,238)(H,197,246)(H,198,251)(H,199,259)(H,200,257)(H,201,241)(H,202,237)(H,203,236)(H,204,245)(H,205,242)(H,206,253)(H,207,258)(H,208,247)(H,209,250)(H,210,228)(H,211,254)(H,212,249)(H,213,248)(H,214,244)(H,215,243)(H,231,232)(H,233,234)(H4,167,168,181)(H4,169,170,182)(H4,171,172,183)(H4,173,174,184)(H4,175,176,185)/t80-,81-,82-,83-,84+,85+,86+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,124-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
RNZDHDCAZNLNMJ-IOAGPFFHSA-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