General Information of the Compound
| Compound ID |
CP0538489
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
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| Formula |
C62H102N22O14
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| Molecular Weight |
1379.638
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C62H102N22O14/c1-35(2)50(84-58(96)45(30-39-19-9-6-10-20-39)78-49(88)32-73-47(86)31-74-54(92)40(65)29-38-17-7-5-8-18-38)60(98)75-33-48(87)76-36(3)52(90)80-44(24-16-28-72-62(69)70)56(94)82-42(22-12-14-26-64)57(95)83-46(34-85)59(97)77-37(4)53(91)81-43(23-15-27-71-61(67)68)55(93)79-41(51(66)89)21-11-13-25-63/h5-10,17-20,35-37,40-46,50,85H,11-16,21-34,63-65H2,1-4H3,(H2,66,89)(H,73,86)(H,74,92)(H,75,98)(H,76,87)(H,77,97)(H,78,88)(H,79,93)(H,80,90)(H,81,91)(H,82,94)(H,83,95)(H,84,96)(H4,67,68,71)(H4,69,70,72)/t36-,37-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1
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| InChIKey |
ZWIPSWLGHBGMKS-YOIDAZQRSA-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