General Information of the Compound
| Compound ID |
CP0422487
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| Compound Name |
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
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| Structure |
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| Formula |
C91H150N28O28S
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| Molecular Weight |
2116.436
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| Canonical SMILES |
CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
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| InChI |
InChI=1S/C91H150N28O28S/c1-8-54(106-84(140)61(112-75(131)53(95)44-120)38-51-22-11-9-12-23-51)77(133)114-63(40-67(97)126)76(132)101-42-69(128)117-71(47(2)3)87(143)102-43-70(129)118-72(49(5)123)88(144)103-41-68(127)105-60(32-37-148-7)82(138)108-56(27-16-19-34-93)79(135)109-57(28-17-20-35-94)83(139)119-73(50(6)124)89(145)115-64(45-121)86(142)113-62(39-52-24-13-10-14-25-52)85(141)111-59(30-31-66(96)125)81(137)110-58(29-21-36-100-91(98)99)78(134)104-48(4)74(130)107-55(26-15-18-33-92)80(136)116-65(46-122)90(146)147/h9-14,22-25,47-50,53-65,71-73,120-124H,8,15-21,26-46,92-95H2,1-7H3,(H2,96,125)(H2,97,126)(H,101,132)(H,102,143)(H,103,144)(H,104,134)(H,105,127)(H,106,140)(H,107,130)(H,108,138)(H,109,135)(H,110,137)(H,111,141)(H,112,131)(H,113,142)(H,114,133)(H,115,145)(H,116,136)(H,117,128)(H,118,129)(H,119,139)(H,146,147)(H4,98,99,100)/t48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,71-,72-,73-/m0/s1
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| InChIKey |
OZFRGCDWCOSNQG-VXZFMANQSA-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