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N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Valyl-N5-(Aminocarbonyl)-N-[4-(Hydroxymethyl)Phenyl]-L-Ornithinamide
CAS: 159858-22-7 | C33H39N5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
159858-22-7
Molecular Formula:
C33H39N5O6
Molecular Mass:
601.70 g/mol
Names and Synonyms:
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Valyl-N5-(Aminocarbonyl)-N-[4-(Hydroxymethyl)Phenyl]-L-Ornithinamide
L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide
Identifiers:
SMILES:
CC(C)[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(O)=N[C@@H](CCCNC(=N)O)C(=O)Nc1ccc(CO)cc1
InChI:
InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27)31(41)37-28(12-7-17-35-32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H3,34,35,42)/t28-,29-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 601.70 g/mol | CAS Common Chemistry |
| 601.7040000000003 g/mol | RDKit | |
| 601.2900339680001 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)NC(C(=O)NC4=CC=C(C=C4)CO)CCCNC(=O)N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27)31(41)37-28(12-7-17-35-32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H3,34,35,42)/t28-,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DALMAZHDNFCDRP-VMPREFPWSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 179.85 Ų | RDKit |
| LogP | 5.072770000000003 | RDKit |
| Molar Refractivity | 170.8012999999997 | RDKit |
