General Information of the Compound
| Compound ID |
CP0495400
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| Compound Name |
(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(3-cyclopentyl-4-cyclopentyloxyphenyl)propanoic acid
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| Structure |
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| Formula |
C55H87N13O12
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| Molecular Weight |
1122.38
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)C\C=C/C[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OC2CCCC2)c(c1)C1CCCC1)C(O)=O
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| InChI |
InChI=1S/C55H87N13O12/c1-32(2)27-41-51(75)67-43(31-69)52(76)64-39(18-8-7-17-37(57)47(71)62-40(50(74)65-41)20-11-25-60-55(58)59)49(73)63-38(19-9-10-24-56)48(72)61-30-46(70)68-26-12-21-44(68)53(77)66-42(54(78)79)29-33-22-23-45(80-35-15-5-6-16-35)36(28-33)34-13-3-4-14-34/h7-8,22-23,28,32,34-35,37-44,69H,3-6,9-21,24-27,29-31,56-57H2,1-2H3,(H,61,72)(H,62,71)(H,63,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,78,79)(H4,58,59,60)/b8-7-/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
RQKNQKHWWXIUEN-ZROPVQRLSA-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