General Information of the Compound
| Compound ID |
CP0471494
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| Compound Name |
(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-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C52H99N17O10
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| Molecular Weight |
1122.473
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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](C)C(N)=O
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| InChI |
InChI=1S/C52H99N17O10/c1-27(2)23-37(62-33(12)70)46(75)66-39(25-29(5)6)48(77)68-40(26-30(7)8)49(78)67-38(24-28(3)4)47(76)64-36(19-16-22-60-52(57)58)45(74)69-41(31(9)10)50(79)65-34(17-13-14-20-53)44(73)63-35(18-15-21-59-51(55)56)43(72)61-32(11)42(54)71/h27-32,34-41H,13-26,53H2,1-12H3,(H2,54,71)(H,61,72)(H,62,70)(H,63,73)(H,64,76)(H,65,79)(H,66,75)(H,67,78)(H,68,77)(H,69,74)(H4,55,56,59)(H4,57,58,60)/t32-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
WTTSARPTGKTHMH-YEBJWTNYSA-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