General Information of the Compound
| Compound ID |
CP0469115
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| Compound Name |
N-[3-[3-[(2R)-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]-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]hexadecanamide
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| Formula |
C84H140N24O18S
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| Molecular Weight |
1806.261
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](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(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
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| InChI |
InChI=1S/C84H140N24O18S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-66(111)93-43-29-44-108-70(115)47-65(82(108)126)127-52-64(80(124)104-61(37-28-42-95-84(91)92)75(119)101-58(72(88)116)34-23-25-39-85)106-79(123)63(51-109)105-77(121)59(35-24-26-40-86)103-76(120)60(36-27-41-94-83(89)90)102-73(117)53(2)99-68(113)50-98-81(125)71(54(3)110)107-78(122)62(46-56-32-20-17-21-33-56)100-69(114)49-96-67(112)48-97-74(118)57(87)45-55-30-18-16-19-31-55/h16-21,30-33,53-54,57-65,71,109-110H,4-15,22-29,34-52,85-87H2,1-3H3,(H2,88,116)(H,93,111)(H,96,112)(H,97,118)(H,98,125)(H,99,113)(H,100,114)(H,101,119)(H,102,117)(H,103,120)(H,104,124)(H,105,121)(H,106,123)(H,107,122)(H4,89,90,94)(H4,91,92,95)/t53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65?,71-/m0/s1
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| InChIKey |
SSHGDSZKHIYPSD-CVFQZFGQSA-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