General Information of the Compound
| Compound ID |
CP0860061
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| Compound Name |
(2S)-N-[(1S)-2-[[(1S)-2-[2-[2-[[(1S)-1-[[(1S)-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-8-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C56H75N17O10
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| Molecular Weight |
1146.325
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@@H]3CCC(=O)N3)CC2)C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
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| InChI |
InChI=1S/C56H75N17O10/c1-33(2)24-41(49(78)67-40(14-8-20-61-55(58)59)53(82)72-21-9-15-44(72)51(80)63-29-45(57)74)66-47(76)30-71-32-73(36-10-4-3-5-11-36)56(54(71)83)18-22-70(23-19-56)52(81)43(25-34-27-62-38-13-7-6-12-37(34)38)69-50(79)42(26-35-28-60-31-64-35)68-48(77)39-16-17-46(75)65-39/h3-7,10-13,27-28,31,33,39-44,62H,8-9,14-26,29-30,32H2,1-2H3,(H2,57,74)(H,60,64)(H,63,80)(H,65,75)(H,66,76)(H,67,78)(H,68,77)(H,69,79)(H4,58,59,61)/t39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
IRAPOLPESDTBJK-WGXSSYHUSA-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