| CAS Number | 1623002-61-8 |
| Catalog Number | AG01E2JB |
| Chemical Name | NTRC824 |
| IUPAC Name | (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]amino]pentanoic acid |
| InChI | InChI=1S/C25H26F3N3O6S/c1-14(2)10-20(24(34)35)29-22(32)13-31-12-19(23(33)25(26,27)28)18-11-16(6-9-21(18)31)30-38(36,37)17-7-4-15(3)5-8-17/h4-9,11-12,14,20,30H,10,13H2,1-3H3,(H,29,32)(H,34,35)/t20-/m0/s1 |
| InChI Key | SOOLLEBJNGCDOZ-FQEVSTJZSA-N |
| MDL Number | MFCD28386212 |
| Molecular Formula | C25H26F3N3O6S |
| Molecular Weight | 553.5506 |
| SMILES | C(O)(=O)[C@H](CC(C)C)NC(CN1C2=C(C=C(NS(C3=CC=C(C)C=C3)(=O)=O)C=C2)C(C(C(F)(F)F)=O)=C1)=O |
| Synonyms | N-((5-(((4-methylphenyl)sulfonyl)amino)-3-(trifluoroacetyl)-1H-indol-1-yl)acetyl)leucine,
NTRC-824,
CHEMBL3326831,
1623002-61-8,
NTRC824,
NTRC 824,
NTRC-824,
BDBM50023628,
AKOS027470182,
ZINC254286811,
N-[2-[5-[[(4-Methylphenyl)sulfonyl]amino]-3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl]acetyl]-L-leucine,
SOOLLEBJNGCDOZ-FQEVSTJZSA-N,
|
| Complexity | 976 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 553.149g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 553.553g/mol |
| Monoisotopic Mass | 553.149g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 143A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number