| CAS Number | 1446182-94-0 |
| Catalog Number | AG00ABJL |
| Chemical Name | N-Methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-[2-(2-oxazolyl)-4-phenyl-5-thiazolyl]-L-prolinamide |
| IUPAC Name | (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1 |
| InChI Key | HSHPBORBOJIXSQ-HARLFGEKSA-N |
| MDL Number | MFCD28167825 |
| Molecular Formula | C29H36N6O4S |
| Molecular Weight | 564.6989 |
| SMILES | N(C(=O)[C@H]1N(C([C@@H](NC([C@@H](NC)C)=O)[C@H]2CCCCC2)=O)CCC1)C3=C(N=C(S3)C4=NC=CO4)C5=CC=CC=C5 |
| UNII | KWH46ZDG32 |
| Synonyms | CUDC-427,
1446182-94-0,
UNII-KWH46ZDG32,
GDC-0917,
KWH46ZDG32,
SCHEMBL15088334,
ZINC206792055,
CS-3392,
DB12336,
SB16803,
HY-15835,
L-Prolinamide, N-methyl-L-alanyl-(2S)-2-cyclohexylglycyl-N-(2-(2-oxazolyl)-4-phenyl-5-thiazolyl)-,
HSHPBORBOJIXSQ-HARLFGEKSA-N,
|
| Complexity | 883 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 564.252g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 564.705g/mol |
| Monoisotopic Mass | 564.252g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 158A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
Lot Number