General Information of the Compound
| Compound ID |
CP0550685
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| Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C56H90N20O12
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| Molecular Weight |
1235.464
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C56H90N20O12/c1-32(2)25-40(72-48(82)37(16-9-21-64-55(59)60)70-53(87)44-19-12-24-76(44)54(88)38(68-33(3)78)17-10-22-65-56(61)62)49(83)74-42(30-77)51(85)73-41(27-35-28-63-31-67-35)50(84)69-36(15-7-8-20-57)47(81)66-29-45(79)75-23-11-18-43(75)52(86)71-39(46(58)80)26-34-13-5-4-6-14-34/h4-6,13-14,28,31-32,36-44,77H,7-12,15-27,29-30,57H2,1-3H3,(H2,58,80)(H,63,67)(H,66,81)(H,68,78)(H,69,84)(H,70,87)(H,71,86)(H,72,82)(H,73,85)(H,74,83)(H4,59,60,64)(H4,61,62,65)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
YAFQNXNNSDGFCX-FSLKYBNLSA-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