General Information of the Compound
| Compound ID |
CP0528045
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| Compound Name |
(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C70H109N17O12
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| Molecular Weight |
1380.749
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| Canonical SMILES |
CC[C@H](C)[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)N(C)C(=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/C70H109N17O12/c1-8-43(6)59(67(96)83-55(39-46-40-78-50-25-13-12-23-48(46)50)62(91)79-51(26-15-18-34-72)60(89)80-52(69(98)99)27-16-19-35-73)86-66(95)58(42(4)5)85-65(94)57(41(2)3)84-63(92)54(38-45-29-31-47(88)32-30-45)81-61(90)53(37-44-21-10-9-11-22-44)82-64(93)56(28-20-36-77-70(75)76)87(7)68(97)49(74)24-14-17-33-71/h9-13,21-23,25,29-32,40-43,49,51-59,78,88H,8,14-20,24,26-28,33-39,71-74H2,1-7H3,(H,79,91)(H,80,89)(H,81,90)(H,82,93)(H,83,96)(H,84,92)(H,85,94)(H,86,95)(H,98,99)(H4,75,76,77)/t43-,49+,51-,52+,53-,54-,55-,56-,57-,58-,59-/m0/s1
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| InChIKey |
UPIDRVVFNIKDQA-KVPZATETSA-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