General Information of the Compound
| Compound ID |
CP0520086
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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]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
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| Structure |
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| Formula |
C50H88N14O8
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| Molecular Weight |
1013.344
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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](C(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)NCc1ccc(cc1)C(N)=N
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| InChI |
InChI=1S/C50H88N14O8/c1-27(2)23-37(58-32(11)65)45(68)61-38(24-28(3)4)46(69)62-39(25-29(5)6)47(70)64-41(31(9)10)49(72)60-36(16-14-22-56-50(54)55)44(67)63-40(30(7)8)48(71)59-35(15-12-13-21-51)43(66)57-26-33-17-19-34(20-18-33)42(52)53/h17-20,27-31,35-41H,12-16,21-26,51H2,1-11H3,(H3,52,53)(H,57,66)(H,58,65)(H,59,71)(H,60,72)(H,61,68)(H,62,69)(H,63,67)(H,64,70)(H4,54,55,56)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
FGZMXSWADGTKRR-IFLLZMBLSA-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