General Information of the Compound
| Compound ID |
CP0538588
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| Compound Name |
(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C65H98N14O12S
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| Molecular Weight |
1299.652
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C65H98N14O12S/c1-38(2)54(63(88)73-49(29-33-92-6)59(84)77-53(36-43-37-70-47-22-11-10-20-45(43)47)61(86)72-48(23-13-16-31-67)58(83)74-50(65(90)91)24-14-17-32-68)79-64(89)55(39(3)4)78-62(87)52(35-42-25-27-44(80)28-26-42)76-60(85)51(34-41-18-8-7-9-19-41)75-56(81)40(5)71-57(82)46(69)21-12-15-30-66/h7-11,18-20,22,25-28,37-40,46,48-55,70,80H,12-17,21,23-24,29-36,66-69H2,1-6H3,(H,71,82)(H,72,86)(H,73,88)(H,74,83)(H,75,81)(H,76,85)(H,77,84)(H,78,87)(H,79,89)(H,90,91)/t40-,46+,48-,49-,50+,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
AUOMCVBVOYARFF-DZYYPJIBSA-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