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Molecule
N-(1-Oxohexyl)-L-Tyrosyl-N-(6-Amino-6-Oxohexyl)-L-Isoleucinamide
CAS: 1401708-83-5 · C27H44N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1401708-83-5
- Molecular Formula
- C27H44N4O5
- Molecular Mass
- 504.67 g/mol
Identifiers
CAS Registry Number
1401708-83-5
SMILES
CCCCCC(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@H](C(O)=NCCCCCC(=N)O)[C@@H](C)CC
InChI Key
XEUVNVNAVKZSPT-JTJYXVOQSA-N
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
Names and Synonyms
- N-(1-Oxohexyl)-L-Tyrosyl-N-(6-Amino-6-Oxohexyl)-L-Isoleucinamide Synonym
- L-Isoleucinamide, N-(1-oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)- Synonym
- N-(1-Oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-L-isoleucinamide Synonym
- Dihexa Synonym
- N-Hexanoic-Tyr-Ile-(6)aminohexanoic amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.67 g/mol | CAS Common Chemistry |
| 504.67200000000037 g/mol | RDKit | |
| 504.672 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CCCCCNC(=O)C(NC(=O)C(NC(=O)CCCCC)CC1=CC=C(O)C=C1)C(C)CC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XEUVNVNAVKZSPT-JTJYXVOQSA-N | CAS Common Chemistry |
| Name | N-(1-Oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-L-isoleucinamide | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 162.08 Ų | RDKit |
| 150.23 Ų | chempirical lib | |
| LogP | 6.263470000000005 | RDKit |
| 6.2635 | RDKit | |
| Molar Refractivity | 146.8656999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6296 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 504.331170508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 504.67 g/mol. Edit any field — others recompute live.
