General Information of the Compound
| Compound ID |
CP0492685
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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)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]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 |
C90H149N29O28S
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| Molecular Weight |
2117.424
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| Canonical SMILES |
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)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/C90H149N29O28S/c1-46(2)70(117-68(128)41-101-75(132)61(38-66(97)126)113-84(141)62(39-94)114-83(140)59(111-74(131)52(95)43-120)36-50-20-9-7-10-21-50)86(143)102-42-69(129)118-71(48(4)123)87(144)103-40-67(127)105-58(30-35-148-6)80(137)107-54(25-14-17-32-92)77(134)108-55(26-15-18-33-93)81(138)119-72(49(5)124)88(145)115-63(44-121)85(142)112-60(37-51-22-11-8-12-23-51)82(139)110-57(28-29-65(96)125)79(136)109-56(27-19-34-100-90(98)99)76(133)104-47(3)73(130)106-53(24-13-16-31-91)78(135)116-64(45-122)89(146)147/h7-12,20-23,46-49,52-64,70-72,120-124H,13-19,24-45,91-95H2,1-6H3,(H2,96,125)(H2,97,126)(H,101,132)(H,102,143)(H,103,144)(H,104,133)(H,105,127)(H,106,130)(H,107,137)(H,108,134)(H,109,136)(H,110,139)(H,111,131)(H,112,142)(H,113,141)(H,114,140)(H,115,145)(H,116,135)(H,117,128)(H,118,129)(H,119,138)(H,146,147)(H4,98,99,100)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-/m0/s1
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| InChIKey |
MPQSXTOTLPWFLW-NQLQJRLXSA-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