General Information of the Compound
| Compound ID |
CP0423137
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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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]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 |
C97H163N31O28S
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| Molecular Weight |
2243.627
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| Canonical SMILES |
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)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/C97H163N31O28S/c1-50(2)41-65(121-89(149)68(44-72(103)135)123-82(142)62(31-22-39-109-97(106)107)118-87(147)66(120-79(139)57(101)47-129)42-55-23-11-9-12-24-55)90(150)127-75(51(3)4)92(152)110-46-74(137)126-76(53(6)132)93(153)111-45-73(136)113-64(34-40-157-8)85(145)115-59(28-16-19-36-99)81(141)116-60(29-17-20-37-100)86(146)128-77(54(7)133)94(154)124-69(48-130)91(151)122-67(43-56-25-13-10-14-26-56)88(148)119-63(32-33-71(102)134)84(144)117-61(30-21-38-108-96(104)105)80(140)112-52(5)78(138)114-58(27-15-18-35-98)83(143)125-70(49-131)95(155)156/h9-14,23-26,50-54,57-70,75-77,129-133H,15-22,27-49,98-101H2,1-8H3,(H2,102,134)(H2,103,135)(H,110,152)(H,111,153)(H,112,140)(H,113,136)(H,114,138)(H,115,145)(H,116,141)(H,117,144)(H,118,147)(H,119,148)(H,120,139)(H,121,149)(H,122,151)(H,123,142)(H,124,154)(H,125,143)(H,126,137)(H,127,150)(H,128,146)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t52-,53+,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-/m0/s1
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| InChIKey |
AXLGLLFRXRTAQV-DZAHVWKISA-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