General Information of the Compound
| Compound ID |
CP0477720
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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]hexadecanamide
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| Formula |
C87H145N25O19S
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| Molecular Weight |
1877.34
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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/C87H145N25O19S/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-39-68(115)96-44-30-45-112-72(119)48-67(85(112)131)132-53-66(74(91)120)110-81(127)61(36-25-27-41-89)108-79(125)63(38-29-43-98-87(94)95)106-76(122)55(3)103-83(129)65(52-113)109-80(126)60(35-24-26-40-88)107-78(124)62(37-28-42-97-86(92)93)105-75(121)54(2)102-70(117)51-101-84(130)73(56(4)114)111-82(128)64(47-58-33-21-18-22-34-58)104-71(118)50-99-69(116)49-100-77(123)59(90)46-57-31-19-17-20-32-57/h17-22,31-34,54-56,59-67,73,113-114H,5-16,23-30,35-53,88-90H2,1-4H3,(H2,91,120)(H,96,115)(H,99,116)(H,100,123)(H,101,130)(H,102,117)(H,103,129)(H,104,118)(H,105,121)(H,106,122)(H,107,124)(H,108,125)(H,109,126)(H,110,127)(H,111,128)(H4,92,93,97)(H4,94,95,98)/t54-,55-,56+,59-,60-,61-,62-,63-,64-,65-,66-,67?,73-/m0/s1
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| InChIKey |
MKZDZRPOKVDRTF-UFCAUPGHSA-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