General Information of the Compound
| Compound ID |
CP0544005
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| Compound Name |
(2R)-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-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C45H71N13O12
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| Molecular Weight |
986.142
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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(O)cc1)C(O)=O
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| InChI |
InChI=1S/C45H71N13O12/c1-25(2)21-32-41(66)57-34(24-59)42(67)54-30(10-4-3-9-28(47)37(62)52-31(40(65)55-32)12-7-19-50-45(48)49)39(64)53-29(11-5-6-18-46)38(63)51-23-36(61)58-20-8-13-35(58)43(68)56-33(44(69)70)22-26-14-16-27(60)17-15-26/h3-4,14-17,25,28-35,59-60H,5-13,18-24,46-47H2,1-2H3,(H,51,63)(H,52,62)(H,53,64)(H,54,67)(H,55,65)(H,56,68)(H,57,66)(H,69,70)(H4,48,49,50)/b4-3-/t28-,29-,30-,31-,32-,33+,34-,35-/m0/s1
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| InChIKey |
CRQUBXFCBFENCK-ZOBDBRATSA-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