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N5-[[[(2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuranyl)Sulfonyl]Amino]Iminomethyl]-N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Ornithine
CAS: 154445-77-9 | C34H40N4O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154445-77-9
Molecular Formula:
C34H40N4O7S
Molecular Mass:
648.78 g/mol
Names and Synonyms:
N5-[[[(2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuranyl)Sulfonyl]Amino]Iminomethyl]-N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Ornithine
L-Ornithine, N5-[[[(2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-
N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine
Fmoc-L-Arg(Pbf)
(2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-5-[N′-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido]pentanoic acid
Identifiers:
SMILES:
Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2
InChI:
InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/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 | 648.78 g/mol | CAS Common Chemistry |
| 648.782 g/mol | RDKit | |
| 648.26177062 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCCNC(=N)NS(=O)(=O)C=4C(=C(C=5OC(C)(C)CC5C4C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HNICLNKVURBTKV-NDEPHWFRSA-N | CAS Common Chemistry |
| Name | N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 170.4 Ų | RDKit |
| LogP | 5.104530000000004 | RDKit |
| Molar Refractivity | 175.50949999999958 | RDKit |
