General Information of the Compound
| Compound ID |
CP0499912
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| Compound Name |
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-N-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
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| Structure |
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| Formula |
C61H94N20O13
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| Molecular Weight |
1315.55
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C61H94N20O13/c62-26-12-10-22-41(76-54(89)42(23-11-13-27-63)77-55(90)43(24-14-28-70-60(66)67)75-52(87)40(64)35-82)53(88)73-33-49(84)72-34-50(85)74-46(31-38-18-6-2-7-19-38)57(92)81-48(36-83)59(94)80-47(32-39-20-8-3-9-21-39)58(93)78-44(25-15-29-71-61(68)69)56(91)79-45(51(65)86)30-37-16-4-1-5-17-37/h1-9,16-21,40-48,82-83H,10-15,22-36,62-64H2,(H2,65,86)(H,72,84)(H,73,88)(H,74,85)(H,75,87)(H,76,89)(H,77,90)(H,78,93)(H,79,91)(H,80,94)(H,81,92)(H4,66,67,70)(H4,68,69,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
MFEMNVDLQMNRSM-UILVTTEASA-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