General Information of the Compound
| Compound ID |
CP0511700
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-4-hydroxy-1-[(2S)-3-hydroxy-2-(1H-imidazole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C85H141N27O20
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| Molecular Weight |
1861.232
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(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](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C85H141N27O20/c1-9-85(8,111-76(128)62-39-50(115)43-112(62)78(130)61(44-113)107-74(126)60-42-95-45-98-60)80(132)108-57(38-49-29-34-94-35-30-49)71(123)104-56(37-48-22-14-11-15-23-48)70(122)106-59(41-83(3,4)5)73(125)105-58(40-64(88)117)72(124)100-53(24-16-17-31-86)75(127)110-84(6,7)79(131)109-65(46(2)114)77(129)102-52(26-19-33-97-82(92)93)67(119)101-54(27-28-63(87)116)69(121)99-51(25-18-32-96-81(90)91)68(120)103-55(66(89)118)36-47-20-12-10-13-21-47/h29-30,34-35,42,45-48,50-59,61-62,65,113-115H,9-28,31-33,36-41,43-44,86H2,1-8H3,(H2,87,116)(H2,88,117)(H2,89,118)(H,95,98)(H,99,121)(H,100,124)(H,101,119)(H,102,129)(H,103,120)(H,104,123)(H,105,125)(H,106,122)(H,107,126)(H,108,132)(H,109,131)(H,110,127)(H,111,128)(H4,90,91,96)(H4,92,93,97)/t46-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,61+,62-,65+,85+/m1/s1
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| InChIKey |
XSWVCJPBSYFGDH-SGUWVVKZSA-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