General Information of the Compound
| Compound ID |
CP0535324
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C86H141N29O21
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| Molecular Weight |
1917.256
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)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](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](CN[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(N)=O)C(C)C
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| InChI |
InChI=1S/C86H141N29O21/c1-42(2)31-59(110-82(135)66(40-116)115-71(124)46(9)102-48(11)118)76(129)104-55(16-13-29-98-85(92)93)74(127)112-63(36-51-38-96-41-101-51)80(133)111-62(35-50-20-24-53(120)25-21-50)79(132)108-60(32-43(3)4)77(130)113-64(37-68(88)122)81(134)109-61(33-44(5)6)78(131)114-65(45(7)8)39-100-69(47(10)117)83(136)106-56(17-14-30-99-86(94)95)72(125)105-57(26-27-67(87)121)75(128)103-54(15-12-28-97-84(90)91)73(126)107-58(70(89)123)34-49-18-22-52(119)23-19-49/h18-25,38,41-47,54-66,69,100,116-117,119-120H,12-17,26-37,39-40H2,1-11H3,(H2,87,121)(H2,88,122)(H2,89,123)(H,96,101)(H,102,118)(H,103,128)(H,104,129)(H,105,125)(H,106,136)(H,107,126)(H,108,132)(H,109,134)(H,110,135)(H,111,133)(H,112,127)(H,113,130)(H,114,131)(H,115,124)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t46-,47+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-,69-/m0/s1
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| InChIKey |
YCQSOBVMPTYRFR-MLVIUDRXSA-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