General Information of the Compound
| Compound ID |
CP0495399
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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-(3,5-dicyclopentyl-4-phenylmethoxyphenyl)propanoic acid
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| Structure |
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| Formula |
C62H93N13O12
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| Molecular Weight |
1212.505
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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](Cc1cc(C2CCCC2)c(OCc2ccccc2)c(c1)C1CCCC1)C(O)=O
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| InChI |
InChI=1S/C62H93N13O12/c1-37(2)30-48-58(82)74-50(35-76)59(83)71-46(23-11-10-22-44(64)54(78)69-47(57(81)72-48)25-14-28-67-62(65)66)56(80)70-45(24-12-13-27-63)55(79)68-34-52(77)75-29-15-26-51(75)60(84)73-49(61(85)86)33-39-31-42(40-18-6-7-19-40)53(43(32-39)41-20-8-9-21-41)87-36-38-16-4-3-5-17-38/h3-5,10-11,16-17,31-32,37,40-41,44-51,76H,6-9,12-15,18-30,33-36,63-64H2,1-2H3,(H,68,79)(H,69,78)(H,70,80)(H,71,83)(H,72,81)(H,73,84)(H,74,82)(H,85,86)(H4,65,66,67)/b11-10-/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
MFVUAFDQPMHIKF-AOMSCDDSSA-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