General Information of the Compound
| Compound ID |
CP0966482
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| Compound Name |
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,9S,15S,18S,21S,24R,33R)-24-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(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]-9-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
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| Formula |
C148H234N38O40S2
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| Molecular Weight |
3249.86
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C148H234N38O40S2/c1-7-88(4)125(182-133(209)105(78-122(201)202)178-136(212)110-46-35-65-186(110)144(220)123(150)89(5)187)141(217)179-106(77-112(149)190)143(219)185-64-33-45-109(185)137(213)180-108-84-227-85-119(197)159-57-29-41-97(128(204)161-62-69-226-73-71-224-67-55-114(192)160-61-68-225-72-70-223-66-54-113(191)158-56-28-27-40-101(145(221)222)172-115(193)48-23-18-16-14-12-10-8-9-11-13-15-17-19-24-49-121(199)200)171-120(198)86-228-83-107(134(210)174-100(44-32-60-164-148(156)157)142(218)184-63-34-47-111(184)138(214)181-124(87(2)3)139(215)167-81-117(195)170-99(43-31-59-163-147(154)155)130(206)175-102(127(151)203)74-91-36-21-20-22-37-91)173-118(196)80-166-129(205)98(42-30-58-162-146(152)153)169-116(194)82-168-140(216)126(90(6)188)183-132(208)103(75-92-50-52-94(189)53-51-92)176-131(207)104(177-135(108)211)76-93-79-165-96-39-26-25-38-95(93)96/h20-22,25-26,36-39,50-53,79,87-90,97-111,123-126,165,187-189H,7-19,23-24,27-35,40-49,54-78,80-86,150H2,1-6H3,(H2,149,190)(H2,151,203)(H,158,191)(H,159,197)(H,160,192)(H,161,204)(H,166,205)(H,167,215)(H,168,216)(H,169,194)(H,170,195)(H,171,198)(H,172,193)(H,173,196)(H,174,210)(H,175,206)(H,176,207)(H,177,211)(H,178,212)(H,179,217)(H,180,213)(H,181,214)(H,182,209)(H,183,208)(H,199,200)(H,201,202)(H,221,222)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t88-,89+,90+,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,123-,124-,125-,126-/m0/s1
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| InChIKey |
HWYJADGUWKRQLZ-CVFOMSGNSA-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