General Information of the Compound
| Compound ID |
CP0528269
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[di(piperidin-1-yl)amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
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| Structure |
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| Formula |
C50H71N13O8
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| Molecular Weight |
982.201
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| Canonical SMILES |
NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(N1CCCCC1)N1CCCCC1
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| InChI |
InChI=1S/C50H71N13O8/c51-32-43(65)55-33-44(66)56-39(29-35-17-6-1-7-18-35)46(68)60-42(34-64)48(70)58-40(30-36-19-8-2-9-20-36)47(69)57-38(23-16-24-54-50(52)53)45(67)59-41(31-37-21-10-3-11-22-37)49(71)63(61-25-12-4-13-26-61)62-27-14-5-15-28-62/h1-3,6-11,17-22,38-42,64H,4-5,12-16,23-34,51H2,(H,55,65)(H,56,66)(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H4,52,53,54)/t38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
WHKGVVCZCPJAER-FDXDWZSASA-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