General Information of the Compound
| Compound ID |
CP0548973
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| Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]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 |
C49H86N14O11
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| Molecular Weight |
1047.314
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C49H86N14O11/c1-28(2)25-35(41(50)67)61-47(73)38-19-15-23-62(38)40(66)27-55-42(68)30(5)56-43(69)31(6)57-44(70)32(7)58-45(71)36(26-29(3)4)60-39(65)20-12-10-9-11-13-21-53-46(72)37-18-16-24-63(37)48(74)34(59-33(8)64)17-14-22-54-49(51)52/h28-32,34-38H,9-27H2,1-8H3,(H2,50,67)(H,53,72)(H,55,68)(H,56,69)(H,57,70)(H,58,71)(H,59,64)(H,60,65)(H,61,73)(H4,51,52,54)/t30-,31-,32-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
DNGAQDLWAVCQDT-FKORFEHVSA-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