General Information of the Compound
| Compound ID |
CP0464287
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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]-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]-5-carbamimidamidopentanoyl]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 |
C95H157N31O28S
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| Molecular Weight |
2213.557
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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](CCCNC(N)=N)NC(=O)[C@@]1(CCc2ccccc2C1)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/C95H157N31O28S/c1-49(2)73(123-71(135)44-108-78(139)65(41-69(101)133)119-82(143)61(28-19-38-107-94(104)105)122-92(154)95(126-77(138)56(99)46-127)33-31-54-22-10-11-23-55(54)42-95)88(149)109-45-72(136)124-74(51(4)130)89(150)110-43-70(134)112-63(32-39-155-6)84(145)114-58(25-13-16-35-97)80(141)115-59(26-14-17-36-98)85(146)125-75(52(5)131)90(151)120-66(47-128)87(148)118-64(40-53-20-8-7-9-21-53)86(147)117-62(29-30-68(100)132)83(144)116-60(27-18-37-106-93(102)103)79(140)111-50(3)76(137)113-57(24-12-15-34-96)81(142)121-67(48-129)91(152)153/h7-11,20-23,49-52,56-67,73-75,127-131H,12-19,24-48,96-99H2,1-6H3,(H2,100,132)(H2,101,133)(H,108,139)(H,109,149)(H,110,150)(H,111,140)(H,112,134)(H,113,137)(H,114,145)(H,115,141)(H,116,144)(H,117,147)(H,118,148)(H,119,143)(H,120,151)(H,121,142)(H,122,154)(H,123,135)(H,124,136)(H,125,146)(H,126,138)(H,152,153)(H4,102,103,106)(H4,104,105,107)/t50-,51+,52+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-,95-/m0/s1
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| InChIKey |
YXFVZATYJICWAJ-NKQVRVTCSA-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