General Information of the Compound
| Compound ID |
CP0453016
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| Compound Name |
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]phenyl]propanoyl]amino]-3-(3-benzyl-4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
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| Synonyms |
Bip-tyr(3bzl)-thr-pro-lys-thr
CHEMBL385983
bip-tyr(3bzl)-thr-pro-lys-thr
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| Structure |
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| Formula |
C53H68N8O12
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| Molecular Weight |
1009.171
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)c(Cc2ccccc2)c1)NC(=O)[C@@H](N)Cc1ccc(cc1)-c1ccc(C[C@H](N)C(O)=O)cc1)[C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C53H68N8O12/c1-30(62)45(51(69)61-24-8-12-43(61)50(68)57-41(11-6-7-23-54)48(66)60-46(31(2)63)53(72)73)59-49(67)42(29-35-17-22-44(64)38(26-35)25-32-9-4-3-5-10-32)58-47(65)39(55)27-33-13-18-36(19-14-33)37-20-15-34(16-21-37)28-40(56)52(70)71/h3-5,9-10,13-22,26,30-31,39-43,45-46,62-64H,6-8,11-12,23-25,27-29,54-56H2,1-2H3,(H,57,68)(H,58,65)(H,59,67)(H,60,66)(H,70,71)(H,72,73)/t30-,31-,39+,40+,41+,42+,43+,45+,46+/m1/s1
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| InChIKey |
VGTTXQUWJIRLOZ-PMDNFMOISA-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
Clinical Information about the Compound