General Information of the Compound
| Compound ID |
CP0375554
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| Compound Name |
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C45H63N13O11S2
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| Molecular Weight |
1026.213
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| Canonical SMILES |
NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H63N13O11S2/c46-17-7-13-28(39(63)51-22-37(50)61)53-44(68)34-14-8-18-58(34)45(69)33-24-71-70-23-27(47)38(62)54-30(19-25-9-3-1-4-10-25)42(66)55-31(20-26-11-5-2-6-12-26)41(65)52-29(15-16-35(48)59)40(64)56-32(21-36(49)60)43(67)57-33/h1-6,9-12,27-34H,7-8,13-24,46-47H2,(H2,48,59)(H2,49,60)(H2,50,61)(H,51,63)(H,52,65)(H,53,68)(H,54,62)(H,55,66)(H,56,64)(H,57,67)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
WCJHTAGXNQGKMD-LGYYRGKSSA-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