General Information of the Compound
| Compound ID |
CP0430527
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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]-5-amino-5-oxopentanoyl]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 |
C80H137N29O20
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| Molecular Weight |
1825.159
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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](CCC(N)=O)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/C80H137N29O20/c1-41(2)33-53(72(125)108-80(5,6)76(129)107-62(42(3)111)74(127)101-49(23-15-31-94-79(89)90)64(117)98-50(25-27-59(81)113)67(120)97-47(21-13-29-92-77(85)86)65(118)102-52(63(84)116)34-44-17-9-7-10-18-44)103-71(124)56(37-61(83)115)106-69(122)54(35-45-19-11-8-12-20-45)104-68(121)51(26-28-60(82)114)99-70(123)55(36-46-38-91-40-95-46)105-66(119)48(22-14-30-93-78(87)88)100-73(126)58-24-16-32-109(58)75(128)57(39-110)96-43(4)112/h38,40-42,44-45,47-58,62,110-111H,7-37,39H2,1-6H3,(H2,81,113)(H2,82,114)(H2,83,115)(H2,84,116)(H,91,95)(H,96,112)(H,97,120)(H,98,117)(H,99,123)(H,100,126)(H,101,127)(H,102,118)(H,103,124)(H,104,121)(H,105,119)(H,106,122)(H,107,129)(H,108,125)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t42-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,62+/m1/s1
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| InChIKey |
XHTLNPGETMGZAO-IPAZMULZSA-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