General Information of the Compound
| Compound ID |
CP0234442
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-2-amino-5-guanidino-2-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(1H-indol-3-yl)propanamido)-3,3-dimethylbutanamido)-4-methylpentanoic acid
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| Structure |
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| Formula |
C41H67N11O7
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| Molecular Weight |
826.057
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@](C)(N)CCCN=C(N)N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C41H67N11O7/c1-24(2)21-30(37(57)58)49-35(55)32(40(3,4)5)51-33(53)29(22-25-23-47-27-14-8-7-13-26(25)27)48-34(54)31-16-11-20-52(31)36(56)28(15-9-10-18-42)50-38(59)41(6,45)17-12-19-46-39(43)44/h7-8,13-14,23-24,28-32,47H,9-12,15-22,42,45H2,1-6H3,(H,48,54)(H,49,55)(H,50,59)(H,51,53)(H,57,58)(H4,43,44,46)/t28-,29-,30-,31-,32+,41-/m0/s1
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| InChIKey |
JXDSCONJEYWPAP-BWAPBSQOSA-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