General Information of the Compound
| Compound ID |
CP0579729
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,5S,8S,11S,13Z,16S)-16-acetamido-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C58H91N15O14
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| Molecular Weight |
1222.457
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C\C=C/C[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C58H91N15O14/c1-5-6-19-41(56(85)73-29-16-25-46(73)55(84)70-43(57(86)87)31-36-17-8-7-9-18-36)68-54(83)45-24-15-28-72(45)47(76)32-63-48(77)37(22-12-13-26-59)65-50(79)39-21-11-10-20-38(64-35(4)75)49(78)66-40(23-14-27-62-58(60)61)51(80)69-42(30-34(2)3)52(81)71-44(33-74)53(82)67-39/h7-11,17-18,34,37-46,74H,5-6,12-16,19-33,59H2,1-4H3,(H,63,77)(H,64,75)(H,65,79)(H,66,78)(H,67,82)(H,68,83)(H,69,80)(H,70,84)(H,71,81)(H,86,87)(H4,60,61,62)/b11-10-/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
GEUKLXNYAAMUPI-OVXAOBCASA-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