General Information of the Compound
| Compound ID |
CP0495401
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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-propoxyphenyl)propanoic acid
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| Structure |
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| Formula |
C53H85N13O12
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| Molecular Weight |
1096.342
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| Canonical SMILES |
CCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C\C=C/C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2)C(O)=O)cc1C1CCCC1
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| InChI |
InChI=1S/C53H85N13O12/c1-4-25-78-43-21-20-32(27-34(43)33-13-5-6-14-33)28-40(52(76)77)64-51(75)42-19-12-24-66(42)44(68)29-59-46(70)36(17-9-10-22-54)61-47(71)37-16-8-7-15-35(55)45(69)60-38(18-11-23-58-53(56)57)48(72)63-39(26-31(2)3)49(73)65-41(30-67)50(74)62-37/h7-8,20-21,27,31,33,35-42,67H,4-6,9-19,22-26,28-30,54-55H2,1-3H3,(H,59,70)(H,60,69)(H,61,71)(H,62,74)(H,63,72)(H,64,75)(H,65,73)(H,76,77)(H4,56,57,58)/b8-7-/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
SZWCELKWRNLKLT-SDTBHDBTSA-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