General Information of the Compound
| Compound ID |
CP0404192
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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]-2-methylbutanoyl]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 |
C83H137N27O20
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| Molecular Weight |
1833.178
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)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/C83H137N27O20/c1-8-82(6,108-72(124)56(37-47-22-14-11-15-23-47)102-68(120)55(38-48-29-34-92-35-30-48)104-78(130)83(7,9-2)109-73(125)60-39-49(113)42-110(60)75(127)59(43-111)103-70(122)58-41-93-44-96-58)77(129)105-57(40-62(86)115)69(121)98-52(24-16-17-31-84)71(123)107-81(4,5)76(128)106-63(45(3)112)74(126)100-51(26-19-33-95-80(90)91)65(117)99-53(27-28-61(85)114)67(119)97-50(25-18-32-94-79(88)89)66(118)101-54(64(87)116)36-46-20-12-10-13-21-46/h29-30,34-35,41,44-47,49-57,59-60,63,111-113H,8-28,31-33,36-40,42-43,84H2,1-7H3,(H2,85,114)(H2,86,115)(H2,87,116)(H,93,96)(H,97,119)(H,98,121)(H,99,117)(H,100,126)(H,101,118)(H,102,120)(H,103,122)(H,104,130)(H,105,129)(H,106,128)(H,107,123)(H,108,124)(H,109,125)(H4,88,89,94)(H4,90,91,95)/t45-,49+,50+,51+,52+,53+,54+,55+,56+,57+,59+,60-,63+,82+,83+/m1/s1
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| InChIKey |
RYNMKLXXCXVVSR-JCIVFVLUSA-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