General Information of the Compound
| Compound ID |
CP0907000
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| Compound Name |
(2S)-2-acetamido-N-[2-[[(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]amino]-2-oxo-ethyl]-5-guanidino-pentanamide
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| Structure |
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| Formula |
C51H72N18O10
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| Molecular Weight |
1097.253
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C51H72N18O10/c1-28(70)64-36(9-4-20-59-49(53)54)44(75)63-27-42(73)65-40(24-30-14-18-33(72)19-15-30)47(78)66-38(11-6-22-61-51(57)58)46(77)69-41(25-31-26-62-35-8-3-2-7-34(31)35)48(79)67-37(10-5-21-60-50(55)56)45(76)68-39(43(52)74)23-29-12-16-32(71)17-13-29/h2-3,7-8,12-19,26,36-41,62,71-72H,4-6,9-11,20-25,27H2,1H3,(H2,52,74)(H,63,75)(H,64,70)(H,65,73)(H,66,78)(H,67,79)(H,68,76)(H,69,77)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
BVVHATNAEODPPU-SKGSPYGFSA-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