General Information of the Compound
| Compound ID |
CP0414740
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| Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]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-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C50H85N17O12
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| Molecular Weight |
1116.337
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C50H85N17O12/c1-27(2)20-34(41(52)71)62-47(77)38-14-10-18-66(38)40(70)24-57-42(72)32(12-7-8-16-51)60-45(75)36(22-31-23-55-26-58-31)64-46(76)37(25-68)65-44(74)35(21-28(3)4)63-43(73)33(13-9-17-56-50(53)54)61-48(78)39-15-11-19-67(39)49(79)29(5)59-30(6)69/h23,26-29,32-39,68H,7-22,24-25,51H2,1-6H3,(H2,52,71)(H,55,58)(H,57,72)(H,59,69)(H,60,75)(H,61,78)(H,62,77)(H,63,73)(H,64,76)(H,65,74)(H4,53,54,56)/t29-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
JWHQBVVMIFXZPG-LABREUDNSA-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