General Information of the Compound
| Compound ID |
CP0465132
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| Compound Name |
(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C65H98N16O12S
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| Molecular Weight |
1327.666
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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](CCCNC(N)=N)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](C)C(=O)N[C@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C65H98N16O12S/c1-37(2)53(62(90)75-48(28-32-94-6)58(86)79-52(35-42-36-72-46-21-11-10-19-44(42)46)59(87)73-39(5)55(83)76-49(64(92)93)22-13-15-30-67)81-63(91)54(38(3)4)80-61(89)51(34-41-24-26-43(82)27-25-41)78-60(88)50(33-40-17-8-7-9-18-40)77-57(85)47(23-16-31-71-65(69)70)74-56(84)45(68)20-12-14-29-66/h7-11,17-19,21,24-27,36-39,45,47-54,72,82H,12-16,20,22-23,28-35,66-68H2,1-6H3,(H,73,87)(H,74,84)(H,75,90)(H,76,83)(H,77,85)(H,78,88)(H,79,86)(H,80,89)(H,81,91)(H,92,93)(H4,69,70,71)/t39-,45+,47-,48-,49+,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
YWXBIHIVZZNMSD-HRCIWZLCSA-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