| CAS Number | 284661-68-3 |
| Catalog Number | AG00BF7D(AGN-PC-0R43P4) |
| Chemical Name | DPC-681 |
| IUPAC Name | (2S)-N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide |
| InChI | InChI=1S/C35H48FN5O5S/c1-24(2)22-41(47(45,46)29-16-10-15-28(37)19-29)23-31(42)30(18-25-11-7-6-8-12-25)39-34(44)33(35(3,4)5)40-32(43)21-38-20-26-13-9-14-27(36)17-26/h6-17,19,24,30-31,33,38,42H,18,20-23,37H2,1-5H3,(H,39,44)(H,40,43)/t30-,31+,33+/m0/s1 |
| InChI Key | PNIFFZXGBAYVMQ-RKKDRKJOSA-N |
| MDL Number | MFCD29924719 |
| Molecular Formula | C35H48FN5O5S |
| Molecular Weight | 669.8495 |
| SMILES | C1(N)C=C(S(=O)(N(C[C@@H](O)[C@H](CC2C=CC=CC=2)NC(=O)[C@H](C(C)(C)C)NC(CNCC2C=C(F)C=CC=2)=O)CC(C)C)=O)C=CC=1 |
| Synonyms | DPC-681,
367281-49-0,
L-Valinamide, N-[(3-fluorophenyl)methyl]glycyl-N1-[(1S,2R)-3-[[(3-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-methyl-,
284661-68-3,
AC1L9UH6,
CTK4H7043,
DTXSID50332424,
ZINC67961398,
CS-5439,
HY-19400,
(2S)-N-[(1S,2R)-3-[(3-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethyl-butanamide,
(2S)-N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide,
DPC 681,
AIDS007467,
CID456215,
|
| Complexity | 1080 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 669.336g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 669.857g/mol |
| Monoisotopic Mass | 669.336g/mol |
| Rotatable Bond Count | 17 |
| Topological Polar Surface Area | 162A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number