General Information of the Compound
| Compound ID |
CP0343400
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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-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C88H140N30O21
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| Molecular Weight |
1954.277
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)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(N)=O
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| InChI |
InChI=1S/C88H140N30O21/c1-42(2)31-60(112-83(137)66(40-119)116-72(126)46(9)104-48(11)121)77(131)106-56(20-15-29-100-87(94)95)75(129)114-64(36-51-39-98-41-103-51)80(134)113-63(35-50-38-102-54-18-13-12-17-53(50)54)79(133)110-61(32-43(3)4)78(132)115-65(37-68(90)124)81(135)111-62(33-44(5)6)82(136)117-69(45(7)8)84(138)118-70(47(10)120)85(139)108-57(21-16-30-101-88(96)97)73(127)107-58(26-27-67(89)123)76(130)105-55(19-14-28-99-86(92)93)74(128)109-59(71(91)125)34-49-22-24-52(122)25-23-49/h12-13,17-18,22-25,38-39,41-47,55-66,69-70,102,119-120,122H,14-16,19-21,26-37,40H2,1-11H3,(H2,89,123)(H2,90,124)(H2,91,125)(H,98,103)(H,104,121)(H,105,130)(H,106,131)(H,107,127)(H,108,139)(H,109,128)(H,110,133)(H,111,135)(H,112,137)(H,113,134)(H,114,129)(H,115,132)(H,116,126)(H,117,136)(H,118,138)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t46-,47+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,69-,70-/m0/s1
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| InChIKey |
XYGISTKWICJNMB-PCIBKGKQSA-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