General Information of the Compound
| Compound ID |
CP0528116
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopent-4-enoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pent-4-enoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C58H93N15O13
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| Molecular Weight |
1208.474
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC=C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC=C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C58H93N15O13/c1-6-9-22-41(56(84)73-30-17-26-46(73)55(83)70-43(57(85)86)32-36-20-11-10-12-21-36)68-54(82)45-25-16-29-72(45)47(75)33-64-49(77)39(23-13-14-27-59)67-50(78)38(19-8-3)66-53(81)44(34-74)71-52(80)42(31-35(4)5)69-51(79)40(24-15-28-63-58(61)62)65-48(76)37(60)18-7-2/h7-8,10-12,20-21,35,37-46,74H,2-3,6,9,13-19,22-34,59-60H2,1,4-5H3,(H,64,77)(H,65,76)(H,66,81)(H,67,78)(H,68,82)(H,69,79)(H,70,83)(H,71,80)(H,85,86)(H4,61,62,63)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
PKRWGTWQTMCAMO-AGVBWZICSA-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