General Information of the Compound
| Compound ID |
CP0514417
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C59H80N12O15S2
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| Molecular Weight |
1261.492
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C59H80N12O15S2/c1-31(2)49(59(85)86)70-56(82)45(30-88)69-52(78)41(25-34-18-20-36(73)21-19-34)64-50(76)39(16-9-10-22-60)63-53(79)42(26-35-28-62-38-15-8-7-14-37(35)38)66-51(77)40(24-33-12-5-4-6-13-33)65-55(81)44(29-87)68-54(80)43(27-47(74)75)67-57(83)46-17-11-23-71(46)58(84)48(61)32(3)72/h4-8,12-15,18-21,28,31-32,39-46,48-49,62,72-73,87-88H,9-11,16-17,22-27,29-30,60-61H2,1-3H3,(H,63,79)(H,64,76)(H,65,81)(H,66,77)(H,67,83)(H,68,80)(H,69,78)(H,70,82)(H,74,75)(H,85,86)/t32-,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+/m1/s1
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| InChIKey |
DNYPVZDKSSUOES-JVMQEBBWSA-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