General Information of the Compound
| Compound ID |
CP0955835
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| Compound Name |
(S)-4-((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-4-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)-10-(4-aminobutyl)-16-benzyl-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylamino)-3-amino-4-oxobutanoic acid
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| Structure |
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| Formula |
C50H65N11O11S2
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| Molecular Weight |
1060.27
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
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| InChI |
InChI=1S/C50H65N11O11S2/c1-27(2)42(43(53)65)61-50(72)40-26-74-73-25-39(59-44(66)33(52)23-41(63)64)49(71)57-36(20-28-10-4-3-5-11-28)46(68)58-38(22-30-24-54-34-13-7-6-12-32(30)34)48(70)55-35(14-8-9-19-51)45(67)56-37(47(69)60-40)21-29-15-17-31(62)18-16-29/h3-7,10-13,15-18,24,27,33,35-40,42,54,62H,8-9,14,19-23,25-26,51-52H2,1-2H3,(H2,53,65)(H,55,70)(H,56,67)(H,57,71)(H,58,68)(H,59,66)(H,60,69)(H,61,72)(H,63,64)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1
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| InChIKey |
ISLPFBPCYWSSHO-LOWSNRHLSA-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