General Information of the Compound
| Compound ID |
CP0502551
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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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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 |
C104H162N32O26
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| Molecular Weight |
2276.638
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C104H162N32O26/c1-9-54(5)81(96(156)129-74(49-80(108)143)90(150)126-71(44-53(3)4)91(151)133-82(55(6)10-2)97(157)134-83(57(8)138)98(158)124-68(21-15-41-118-104(113)114)85(145)123-69(36-37-79(107)142)88(148)122-67(20-14-40-117-103(111)112)87(147)130-75(101(161)162)47-60-28-34-64(141)35-29-60)132-92(152)72(46-59-26-32-63(140)33-27-59)127-89(149)73(48-61-50-115-52-119-61)128-86(146)66(19-13-39-116-102(109)110)121-84(144)56(7)120-94(154)77-22-17-43-136(77)100(160)70(18-11-12-38-105)125-93(153)76(51-137)131-95(155)78-23-16-42-135(78)99(159)65(106)45-58-24-30-62(139)31-25-58/h24-35,50,52-57,65-78,81-83,137-141H,9-23,36-49,51,105-106H2,1-8H3,(H2,107,142)(H2,108,143)(H,115,119)(H,120,154)(H,121,144)(H,122,148)(H,123,145)(H,124,158)(H,125,153)(H,126,150)(H,127,149)(H,128,146)(H,129,156)(H,130,147)(H,131,155)(H,132,152)(H,133,151)(H,134,157)(H,161,162)(H4,109,110,116)(H4,111,112,117)(H4,113,114,118)/t54-,55-,56+,57+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,81-,82-,83-/m0/s1
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| InChIKey |
BWQCOPNNLWVTEV-QWLCPDMRSA-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