General Information of the Compound
| Compound ID |
CP0016436
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| Compound Name |
(S)-2-{(R)-3-Biphenyl-4-yl-2-[(3,5-dimethyl-benzoyl)-methyl-amino]-propionylamino}-3-(1H-indol-3-yl)-propionic acid
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| Synonyms |
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
169545-27-1
A-360
AC1NSK6K
AKOS024456806
B6872
BDBM50071433
CHEMBL72410
CTK8E7373
DTXSID20415511
GTPL3887
I-190
IRL 2500
IRL-2500
IRL2500
J-010557
MolPort-003-983-837
N-3-[1,1'-Biphenyl]-4-yl-N-(3,5-dimethylbenzoyl)-N-methyl-D-alanyl-L-tryptophan
NCGC00025309-01
NCGC00025309-02
RT-013358
SCHEMBL7444422
SR-01000597543
SR-01000597543-1
Tocris-1838
ZINC1891205
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| Structure |
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| Formula |
C36H35N3O4
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| Molecular Weight |
573.693
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| Canonical SMILES |
CN([C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1
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| InChI |
InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
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| InChIKey |
UZDORQWMYRRLQV-JHOUSYSJSA-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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Clinical Information about the Compound