General Information of the Compound
| Compound ID |
CP0424700
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| Compound Name |
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
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| Formula |
C58H93N21O15
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| Molecular Weight |
1324.514
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| Canonical SMILES |
C[C@@H](O)[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](C)C(N)=O
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| InChI |
InChI=1S/C58H93N21O15/c1-31(47(61)85)72-51(89)39(20-13-23-66-57(62)63)75-49(87)33(3)73-55(93)42(30-80)78-53(91)38(19-11-12-22-59)77-52(90)40(21-14-24-67-58(64)65)76-48(86)32(2)71-44(83)29-70-56(94)46(34(4)81)79-54(92)41(26-36-17-9-6-10-18-36)74-45(84)28-68-43(82)27-69-50(88)37(60)25-35-15-7-5-8-16-35/h5-10,15-18,31-34,37-42,46,80-81H,11-14,19-30,59-60H2,1-4H3,(H2,61,85)(H,68,82)(H,69,88)(H,70,94)(H,71,83)(H,72,89)(H,73,93)(H,74,84)(H,75,87)(H,76,86)(H,77,90)(H,78,91)(H,79,92)(H4,62,63,66)(H4,64,65,67)/t31-,32-,33-,34+,37-,38-,39-,40-,41-,42-,46-/m0/s1
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| InChIKey |
SWAVBAHMWPUGQA-IWXSPDJMSA-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