General Information of the Compound
| Compound ID |
CP0964090
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxy-propanoyl]amino]hexanoyl]amino]-5-[[(1S)-2-amino-1-(carboxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C94H139N27O37S
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| Molecular Weight |
2271.365
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
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| InChI |
InChI=1S/C94H139N27O37S/c1-159-33-29-58(87(151)117-61(35-46-13-17-49(123)18-14-46)89(153)120-63(37-69(101)126)91(155)107-51(8-2-5-30-95)80(144)104-43-70(127)106-64(39-75(136)137)92(156)108-52(9-3-6-31-96)81(145)110-56(22-27-72(130)131)85(149)115-59(78(102)142)38-74(134)135)114-83(147)54(20-25-68(100)125)112-88(152)60(34-45-11-15-48(122)16-12-45)118-94(158)66(41-77(140)141)121-86(150)57(23-28-73(132)133)111-84(148)55(21-26-71(128)129)113-90(154)62(36-47-42-103-44-105-47)119-82(146)53(10-4-7-32-97)109-93(157)65(40-76(138)139)116-79(143)50(98)19-24-67(99)124/h11-18,42,44,50-66,122-123H,2-10,19-41,43,95-98H2,1H3,(H2,99,124)(H2,100,125)(H2,101,126)(H2,102,142)(H,103,105)(H,104,144)(H,106,127)(H,107,155)(H,108,156)(H,109,157)(H,110,145)(H,111,148)(H,112,152)(H,113,154)(H,114,147)(H,115,149)(H,116,143)(H,117,151)(H,118,158)(H,119,146)(H,120,153)(H,121,150)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
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| InChIKey |
MJOKHTLVKFIIAW-UCYWEUSVSA-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