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N-(1-Oxohexyl)-L-Tyrosyl-N-(6-Amino-6-Oxohexyl)-L-Isoleucinamide
CAS: 1401708-83-5 | C27H44N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1401708-83-5
Molecular Formula:
C27H44N4O5
Molecular Mass:
504.67 g/mol
Names and Synonyms:
N-(1-Oxohexyl)-L-Tyrosyl-N-(6-Amino-6-Oxohexyl)-L-Isoleucinamide
L-Isoleucinamide, N-(1-oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-
N-(1-Oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-L-isoleucinamide
Dihexa
N-Hexanoic-Tyr-Ile-(6)aminohexanoic amide
Identifiers:
SMILES:
CCCCCC(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@H](C(O)=NCCCCCC(=N)O)[C@@H](C)CC
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.67 g/mol | CAS Common Chemistry |
| 504.67200000000037 g/mol | RDKit | |
| 504.331170508 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 |
| LogP | 6.263470000000005 | RDKit |
| Molar Refractivity | 146.8656999999999 | RDKit |
