General Information of the Compound
| Compound ID |
CP0851562
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| Compound Name |
(2S)-2-amino-N-[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-5-guanidino-pentanamide
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| Structure |
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| Formula |
C47H67N17O8
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| Molecular Weight |
998.164
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| Canonical SMILES |
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C47H67N17O8/c48-32(7-3-19-56-45(50)51)40(68)63-37(23-27-13-17-30(66)18-14-27)43(71)60-35(10-5-21-58-47(54)55)42(70)64-38(24-28-25-59-33-8-2-1-6-31(28)33)44(72)61-34(9-4-20-57-46(52)53)41(69)62-36(39(49)67)22-26-11-15-29(65)16-12-26/h1-2,6,8,11-18,25,32,34-38,59,65-66H,3-5,7,9-10,19-24,48H2,(H2,49,67)(H,60,71)(H,61,72)(H,62,69)(H,63,68)(H,64,70)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t32-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
ULJOCIJDOAGASK-IXPCYXQGSA-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