Back to Search
Molecule
N-[6-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)-1-Oxohexyl]-L-Valyl-N5-(Aminocarbonyl)-N-[4-[[[(4-Nitrophenoxy)Carbonyl]Oxy]Methyl]Phenyl]-L-Ornithinamide
CAS: 159857-81-5 · C35H43N7O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 159857-81-5
- Molecular Formula
- C35H43N7O11
- Molecular Mass
- 737.77 g/mol
Identifiers
CAS Registry Number
159857-81-5
SMILES
CC(C)[C@H](N=C(O)CCCCCN1C(=O)C=CC1=O)C(O)=N[C@@H](CCCNC(=N)O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChI Key
HYSPJPGXSALJRR-DHIFEGFHSA-N
InChI
InChI=1S/C35H43N7O11/c1-22(2)31(40-28(43)8-4-3-5-20-41-29(44)17-18-30(41)45)33(47)39-27(7-6-19-37-34(36)48)32(46)38-24-11-9-23(10-12-24)21-52-35(49)53-26-15-13-25(14-16-26)42(50)51/h9-18,22,27,31H,3-8,19-21H2,1-2H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,48)/t27-,31-/m0/s1
Names and Synonyms
- N-[6-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)-1-Oxohexyl]-L-Valyl-N5-(Aminocarbonyl)-N-[4-[[[(4-Nitrophenoxy)Carbonyl]Oxy]Methyl]Phenyl]-L-Ornithinamide Synonym
- L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[(4-nitrophenoxy)carbonyl]oxy]methyl]phenyl]- Synonym
- N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[(4-nitrophenoxy)carbonyl]oxy]methyl]phenyl]-L-ornithinamide Synonym
- Maleimidocaproyl-L-valine-L-citrulline-p-aminobenzyl alcohol p-nitrophenyl carbonate Synonym
- 4-((S)-2-((S)-2-(6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl(4-nitrophenyl)carbonate Synonym
- MC-Val-Cit-PAB-PNP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 737.77 g/mol | CAS Common Chemistry |
| 737.7670000000002 g/mol | RDKit | |
| 737.767 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)OCC2=CC=C(C=C2)NC(=O)C(NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)CCCNC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C35H43N7O11/c1-22(2)31(40-28(43)8-4-3-5-20-41-29(44)17-18-30(41)45)33(47)39-27(7-6-19-37-34(36)48)32(46)38-24-11-9-23(10-12-24)21-52-35(49)53-26-15-13-25(14-16-26)42(50)51/h9-18,22,27,31H,3-8,19-21H2,1-2H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,48)/t27-,31-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HYSPJPGXSALJRR-DHIFEGFHSA-N | CAS Common Chemistry |
| Name | N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[(4-nitrophenoxy)carbonyl]oxy]methyl]phenyl]-L-ornithinamide | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 266.43999999999994 Ų | RDKit |
| 266.44 Ų | RDKit | |
| 249.52 Ų | chempirical lib | |
| LogP | 4.903070000000003 | RDKit |
| 4.9031 | RDKit | |
| Molar Refractivity | 193.44289999999953 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 737.3020551960001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 737.77 g/mol. Edit any field — others recompute live.
