General Information of the Compound
| Compound ID |
CP0852116
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| Compound Name |
2-((S)-2-((S)-2-((S)-1-((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)-4-methylpentanamido)-3-phenylpropanamido)acetic acid
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| Structure |
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| Formula |
C52H74N12O14S2
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| Molecular Weight |
1155.368
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C52H74N12O14S2/c1-5-28(4)43-51(77)57-33(17-18-40(54)66)46(72)60-37(23-41(55)67)48(74)62-38(26-80-79-25-32(53)44(70)58-36(49(75)63-43)22-30-13-15-31(65)16-14-30)52(78)64-19-9-12-39(64)50(76)61-34(20-27(2)3)47(73)59-35(45(71)56-24-42(68)69)21-29-10-7-6-8-11-29/h6-8,10-11,13-16,27-28,32-39,43,65H,5,9,12,17-26,53H2,1-4H3,(H2,54,66)(H2,55,67)(H,56,71)(H,57,77)(H,58,70)(H,59,73)(H,60,72)(H,61,76)(H,62,74)(H,63,75)(H,68,69)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,43-/m0/s1
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| InChIKey |
CXQZCJLRLDGXDD-ZDGWERHOSA-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