General Information of the Compound
| Compound ID |
CP0426836
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
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| Structure |
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| Formula |
C76H126BrN27O17
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| Molecular Weight |
1769.92
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
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| InChI |
InChI=1S/C76H126BrN27O17/c1-7-8-17-48(65(113)101-76(4,5)72(121)100-53(71(119)120)36-43-23-25-44(77)26-24-43)95-66(114)55-21-14-33-103(55)59(107)39-91-61(109)47(18-9-10-29-78)94-63(111)52(37-45-38-87-41-92-45)98-64(112)54(40-105)99-68(116)57(35-42(2)3)102(6)69(117)50(19-12-31-89-74(83)84)97-67(115)56-22-15-34-104(56)70(118)51(20-13-32-90-75(85)86)96-62(110)49(27-28-58(80)106)93-60(108)46(79)16-11-30-88-73(81)82/h23-26,38,41-42,46-57,105H,7-22,27-37,39-40,78-79H2,1-6H3,(H2,80,106)(H,87,92)(H,91,109)(H,93,108)(H,94,111)(H,95,114)(H,96,110)(H,97,115)(H,98,112)(H,99,116)(H,100,121)(H,101,113)(H,119,120)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
CVXGHYMKNLSQQP-PQZQEJJQSA-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