General Information of the Compound
| Compound ID |
CP0550922
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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-5-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-carbamimidamidopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C88H142N30O20
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| Molecular Weight |
1940.294
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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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C88H142N30O20/c1-43(2)31-61(112-83(136)67(41-119)116-73(126)47(9)105-49(11)121)77(130)107-57(20-15-29-100-87(94)95)76(129)114-65(36-53-39-98-42-104-53)80(133)113-64(35-51-38-102-56-19-13-12-18-55(51)56)79(132)110-62(32-44(3)4)78(131)115-66(37-69(90)124)81(134)111-63(33-45(5)6)82(135)117-70(46(7)8)84(137)118-71(48(10)120)85(138)109-58(21-16-30-101-88(96)97)75(128)108-59(26-27-68(89)123)74(127)106-52(17-14-28-99-86(92)93)40-103-60(72(91)125)34-50-22-24-54(122)25-23-50/h12-13,18-19,22-25,38-39,42-48,52,57-67,70-71,102-103,119-120,122H,14-17,20-21,26-37,40-41H2,1-11H3,(H2,89,123)(H2,90,124)(H2,91,125)(H,98,104)(H,105,121)(H,106,127)(H,107,130)(H,108,128)(H,109,138)(H,110,132)(H,111,134)(H,112,136)(H,113,133)(H,114,129)(H,115,131)(H,116,126)(H,117,135)(H,118,137)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t47-,48+,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-/m0/s1
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| InChIKey |
LXGQDTWXFDMBPI-TXCZKBKASA-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