General Information of the Compound
| Compound ID |
CP0377467
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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-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]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 |
C86H139N29O21
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| Molecular Weight |
1915.24
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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](Cc1ccccc1)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/C86H139N29O21/c1-42(2)32-58(109-81(134)64(40-116)113-70(123)46(9)101-48(11)118)75(128)103-54(21-16-30-98-85(92)93)73(126)111-62(37-51-39-96-41-100-51)78(131)110-61(36-49-18-13-12-14-19-49)77(130)107-59(33-43(3)4)76(129)112-63(38-66(88)121)79(132)108-60(34-44(5)6)80(133)114-67(45(7)8)82(135)115-68(47(10)117)83(136)105-55(22-17-31-99-86(94)95)71(124)104-56(27-28-65(87)120)74(127)102-53(20-15-29-97-84(90)91)72(125)106-57(69(89)122)35-50-23-25-52(119)26-24-50/h12-14,18-19,23-26,39,41-47,53-64,67-68,116-117,119H,15-17,20-22,27-38,40H2,1-11H3,(H2,87,120)(H2,88,121)(H2,89,122)(H,96,100)(H,101,118)(H,102,127)(H,103,128)(H,104,124)(H,105,136)(H,106,125)(H,107,130)(H,108,132)(H,109,134)(H,110,131)(H,111,126)(H,112,129)(H,113,123)(H,114,133)(H,115,135)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t46-,47+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-/m0/s1
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| InChIKey |
RAYYDCXAHIVHAC-QVWSBZGRSA-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