General Information of the Compound
| Compound ID |
CP0544002
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,16E,19S)-19-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,20-tetraoxo-1,4,7,10,14-pentazacycloicos-16-ene-11-carbonyl]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 |
C69H111N21O16
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| Molecular Weight |
1490.778
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCNC\C=C\C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCC(=O)N2)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/C69H111N21O16/c1-4-5-19-48(66(104)90-35-16-25-53(90)65(103)87-50(67(105)106)37-41-17-7-6-8-18-41)85-64(102)52-24-15-34-89(52)55(93)38-78-56(94)42(20-9-11-29-70)80-61(99)47-28-33-75-30-12-10-21-43(81-58(96)44(22-13-31-76-68(71)72)83-60(98)46-26-27-54(92)79-46)57(95)82-45(23-14-32-77-69(73)74)59(97)86-49(36-40(2)3)62(100)88-51(39-91)63(101)84-47/h6-8,10,12,17-18,40,42-53,75,91H,4-5,9,11,13-16,19-39,70H2,1-3H3,(H,78,94)(H,79,92)(H,80,99)(H,81,96)(H,82,95)(H,83,98)(H,84,101)(H,85,102)(H,86,97)(H,87,103)(H,88,100)(H,105,106)(H4,71,72,76)(H4,73,74,77)/b12-10+/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
FYCJWOKHMZXDCO-STOPEUEJSA-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