General Information of the Compound
| Compound ID |
CP0514628
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(3S,6S,9S,14S,18S,21S,27S)-3-(4-aminobutyl)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-18-(1H-imidazol-4-ylmethyl)-2,5,8,12,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazabicyclo[25.3.0]triacontane-14-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C97H155N33O26
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| Molecular Weight |
2199.512
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C97H155N33O26/c1-8-49(5)75(90(151)124-66(42-72(101)136)85(146)122-64(38-48(3)4)86(147)127-76(50(6)9-2)91(152)129-77(51(7)132)92(153)120-60(19-14-36-111-97(106)107)81(142)119-61(29-31-71(100)135)83(144)118-59(18-13-35-110-96(104)105)82(143)125-67(94(155)156)40-53-23-27-56(134)28-24-53)128-87(148)68-44-112-79(140)65(41-54-43-108-47-114-54)123-80(141)58(17-12-34-109-95(102)103)115-74(138)45-113-89(150)70-20-15-37-130(70)93(154)63(16-10-11-33-98)121-88(149)69(46-131)126-84(145)62(30-32-73(137)116-68)117-78(139)57(99)39-52-21-25-55(133)26-22-52/h21-28,43,47-51,57-70,75-77,131-134H,8-20,29-42,44-46,98-99H2,1-7H3,(H2,100,135)(H2,101,136)(H,108,114)(H,112,140)(H,113,150)(H,115,138)(H,116,137)(H,117,139)(H,118,144)(H,119,142)(H,120,153)(H,121,149)(H,122,146)(H,123,141)(H,124,151)(H,125,143)(H,126,145)(H,127,147)(H,128,148)(H,129,152)(H,155,156)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t49-,50-,51+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-/m0/s1
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| InChIKey |
CDLFQWDQNMPHFO-YROGFIKLSA-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