General Information of the Compound
| Compound ID |
CP0431081
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| Compound Name |
(3S)-4-[[(4S,7S,19R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7-(3-carbamimidamidopropyl)-6,9,18-trioxo-1,2-dithia-5,8,17-triazacycloicos-19-yl]amino]-3-[[(2S)-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C146H227N43O38S2
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| Molecular Weight |
3256.819
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C146H227N43O38S2/c1-11-77(7)115(137(221)179-102(67-112(150)198)128(212)174-98(61-76(5)6)130(214)186-116(78(8)12-2)138(222)187-117(80(10)192)139(223)171-94(30-23-57-164-146(157)158)121(205)170-95(50-51-111(149)197)124(208)168-93(29-22-56-163-145(155)156)123(207)180-104(142(226)227)65-84-40-48-89(196)49-41-84)185-131(215)100(64-83-38-46-88(195)47-39-83)175-127(211)101(66-85-69-159-74-165-85)177-122(206)92(28-21-55-162-144(153)154)169-125(209)97(60-75(3)4)173-118(202)79(9)166-132(216)105(70-190)181-126(210)99(63-82-36-44-87(194)45-37-82)176-134(218)108-73-229-228-72-107(119(203)160-53-19-15-13-14-16-33-113(199)167-91(120(204)184-108)27-20-54-161-143(151)152)183-129(213)103(68-114(200)201)178-135(219)110-32-25-59-189(110)141(225)96(26-17-18-52-147)172-133(217)106(71-191)182-136(220)109-31-24-58-188(109)140(224)90(148)62-81-34-42-86(193)43-35-81/h34-49,69,74-80,90-110,115-117,190-196H,11-33,50-68,70-73,147-148H2,1-10H3,(H2,149,197)(H2,150,198)(H,159,165)(H,160,203)(H,166,216)(H,167,199)(H,168,208)(H,169,209)(H,170,205)(H,171,223)(H,172,217)(H,173,202)(H,174,212)(H,175,211)(H,176,218)(H,177,206)(H,178,219)(H,179,221)(H,180,207)(H,181,210)(H,182,220)(H,183,213)(H,184,204)(H,185,215)(H,186,214)(H,187,222)(H,200,201)(H,226,227)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)/t77-,78-,79-,80+,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101+,102-,103-,104-,105-,106+,107-,108+,109+,110-,115-,116-,117-/m0/s1
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| InChIKey |
CLTBAABCCOMJGL-OWXYNRGYSA-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