General Information of the Compound
| Compound ID |
CP0430528
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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-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C84H138N28O20
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| Molecular Weight |
1860.204
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)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)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/C84H138N28O20/c1-44(2)35-57(76(128)111-84(5,6)80(132)110-66(45(3)114)78(130)103-54(23-15-33-97-83(92)93)68(120)101-55(29-30-64(85)117)71(123)100-52(21-13-31-95-81(88)89)69(121)104-56(67(87)119)36-47-17-9-7-10-18-47)105-75(127)61(40-65(86)118)109-73(125)58(37-48-19-11-8-12-20-48)106-72(124)59(38-49-25-27-51(116)28-26-49)107-74(126)60(39-50-41-94-43-98-50)108-70(122)53(22-14-32-96-82(90)91)102-77(129)63-24-16-34-112(63)79(131)62(42-113)99-46(4)115/h25-28,41,43-45,47-48,52-63,66,113-114,116H,7-24,29-40,42H2,1-6H3,(H2,85,117)(H2,86,118)(H2,87,119)(H,94,98)(H,99,115)(H,100,123)(H,101,120)(H,102,129)(H,103,130)(H,104,121)(H,105,127)(H,106,124)(H,107,126)(H,108,122)(H,109,125)(H,110,132)(H,111,128)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,66+/m1/s1
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| InChIKey |
OCIGEKPXGPREBW-QICLMLJOSA-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