General Information of the Compound
| Compound ID |
CP0483128
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-aminopentanoyl]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 |
C83H143N29O19
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| Molecular Weight |
1851.241
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(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/C83H143N29O19/c1-45(114)65(77(129)104-53(28-17-35-97-82(92)93)67(119)102-55(30-31-63(85)116)70(122)100-51(26-15-33-95-80(88)89)68(120)105-56(66(87)118)37-47-19-8-5-9-20-47)110-79(131)83(3,4)111-75(127)54(25-14-32-84)101-74(126)60(41-64(86)117)109-72(124)58(39-49-23-12-7-13-24-49)106-71(123)57(38-48-21-10-6-11-22-48)107-73(125)59(40-50-42-94-44-98-50)108-69(121)52(27-16-34-96-81(90)91)103-76(128)62-29-18-36-112(62)78(130)61(43-113)99-46(2)115/h42,44-45,47-49,51-62,65,113-114H,5-41,43,84H2,1-4H3,(H2,85,116)(H2,86,117)(H2,87,118)(H,94,98)(H,99,115)(H,100,122)(H,101,126)(H,102,119)(H,103,128)(H,104,129)(H,105,120)(H,106,123)(H,107,125)(H,108,121)(H,109,124)(H,110,131)(H,111,127)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+/m1/s1
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| InChIKey |
MSMZDSUDKUSJQR-OIJLSCDASA-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