| CAS Number | 1401708-83-5 |
| Catalog Number | AG001C35(AGN-PC-0WBNW6) |
| Chemical Name | L-ISOLEUCINAMIDE, N-(1-OXOHEXYL)-L-TYROSYL-N-(6-AMINO-6-OXOHEXYL)- |
| IUPAC Name | (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide |
| InChI | InChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1 |
| InChI Key | XEUVNVNAVKZSPT-JTJYXVOQSA-N |
| MDL Number | MFCD30533409 |
| Molecular Formula | C27H44N4O5 |
| Molecular Weight | 504.6621 |
| SMILES | CCCCCC(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H]([C@@H](C)CC)C(NCCCCCC(N)=O)=O)=O)=O |
| UNII | 9WYX65A5C2 |
| Synonyms | dihexa,
N-hexanoic-Tyr-Ile-(6) aminohexanoic amide,
dihexa,
UNII-9WYX65A5C2,
9WYX65A5C2,
1401708-83-5,
L-Isoleucinamide, N-(1-oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-,
PNB-0408,
N-hexanoic-Tyr-Ile-(6) aminohexanoic amide,
ZINC605699141,
CS-6864,
HY-16969,
PNB-0408; Hexanoyl-Tyr-Ile-Ahx-NH2,
6-(2-(2-Hexanamido-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)hexanamide,
C578458,
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| Complexity | 679 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 504.331g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 504.672g/mol |
| Monoisotopic Mass | 504.331g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 151A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number