General Information of the Compound
| Compound ID |
CP0532865
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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]amino]-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 |
C75H124BrN27O17
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| Molecular Weight |
1755.893
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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)NC(=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/C75H124BrN27O17/c1-6-7-16-48(66(114)101-75(4,5)71(120)100-53(70(118)119)35-42-22-24-43(76)25-23-42)95-67(115)55-20-13-32-102(55)58(106)38-90-60(108)46(17-8-9-28-77)93-64(112)52(36-44-37-86-40-91-44)98-65(113)54(39-104)99-63(111)51(34-41(2)3)97-61(109)47(18-11-30-88-73(82)83)94-68(116)56-21-14-33-103(56)69(117)50(19-12-31-89-74(84)85)96-62(110)49(26-27-57(79)105)92-59(107)45(78)15-10-29-87-72(80)81/h22-25,37,40-41,45-56,104H,6-21,26-36,38-39,77-78H2,1-5H3,(H2,79,105)(H,86,91)(H,90,108)(H,92,107)(H,93,112)(H,94,116)(H,95,115)(H,96,110)(H,97,109)(H,98,113)(H,99,111)(H,100,120)(H,101,114)(H,118,119)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
PRXYKDJXBHAHRT-DMJQPPRDSA-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