General Information of the Compound
| Compound ID |
CP0462127
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C54H102N18O11
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| Molecular Weight |
1179.525
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C54H102N18O11/c1-28(2)24-38(64-33(11)73)48(79)69-40(26-30(5)6)50(81)71-41(27-31(7)8)51(82)70-39(25-29(3)4)49(80)67-37(18-15-23-63-54(60)61)47(78)72-43(32(9)10)52(83)68-35(16-12-13-21-55)46(77)66-36(17-14-22-62-53(58)59)45(76)65-34(44(57)75)19-20-42(56)74/h28-32,34-41,43H,12-27,55H2,1-11H3,(H2,56,74)(H2,57,75)(H,64,73)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,79)(H,70,82)(H,71,81)(H,72,78)(H4,58,59,62)(H4,60,61,63)/t34-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1
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| InChIKey |
DNPNJIIMQSBAFL-NOCWAKEYSA-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