General Information of the Compound
| Compound ID |
CP0556269
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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]tetradecanamide
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| Formula |
C85H141N25O19S
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| Molecular Weight |
1849.286
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| Canonical SMILES |
CCCCCCCCCCCCCC(=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/C85H141N25O19S/c1-5-6-7-8-9-10-11-12-13-14-21-37-66(113)94-42-28-43-110-70(117)46-65(83(110)129)130-51-64(72(89)118)108-79(125)59(34-23-25-39-87)106-77(123)61(36-27-41-96-85(92)93)104-74(120)53(3)101-81(127)63(50-111)107-78(124)58(33-22-24-38-86)105-76(122)60(35-26-40-95-84(90)91)103-73(119)52(2)100-68(115)49-99-82(128)71(54(4)112)109-80(126)62(45-56-31-19-16-20-32-56)102-69(116)48-97-67(114)47-98-75(121)57(88)44-55-29-17-15-18-30-55/h15-20,29-32,52-54,57-65,71,111-112H,5-14,21-28,33-51,86-88H2,1-4H3,(H2,89,118)(H,94,113)(H,97,114)(H,98,121)(H,99,128)(H,100,115)(H,101,127)(H,102,116)(H,103,119)(H,104,120)(H,105,122)(H,106,123)(H,107,124)(H,108,125)(H,109,126)(H4,90,91,95)(H4,92,93,96)/t52-,53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65?,71-/m0/s1
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| InChIKey |
FWLXHDIYLQTCDK-UGILRUISSA-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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| ChEMBL ID | |||||||||||||||||||
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