General Information of the Compound
| Compound ID |
CP0424683
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| Compound Name |
N-[3-[3-[(2R)-3-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]octadecanamide
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| Formula |
C89H149N25O19S
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| Molecular Weight |
1905.394
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O
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| InChI |
InChI=1S/C89H149N25O19S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-41-70(117)98-46-32-47-114-74(121)50-69(87(114)133)134-55-68(76(93)122)112-83(129)63(38-27-29-43-91)110-81(127)65(40-31-45-100-89(96)97)108-78(124)57(3)105-85(131)67(54-115)111-82(128)62(37-26-28-42-90)109-80(126)64(39-30-44-99-88(94)95)107-77(123)56(2)104-72(119)53-103-86(132)75(58(4)116)113-84(130)66(49-60-35-23-20-24-36-60)106-73(120)52-101-71(118)51-102-79(125)61(92)48-59-33-21-19-22-34-59/h19-24,33-36,56-58,61-69,75,115-116H,5-18,25-32,37-55,90-92H2,1-4H3,(H2,93,122)(H,98,117)(H,101,118)(H,102,125)(H,103,132)(H,104,119)(H,105,131)(H,106,120)(H,107,123)(H,108,124)(H,109,126)(H,110,127)(H,111,128)(H,112,129)(H,113,130)(H4,94,95,99)(H4,96,97,100)/t56-,57-,58+,61-,62-,63-,64-,65-,66-,67-,68-,69?,75-/m0/s1
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| InChIKey |
SGOPFYDWPFYPHV-QXWSHJOGSA-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