Back to Search
Molecule
N-[6-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)-1-Oxohexyl]-L-Valyl-N5-(Aminocarbonyl)-N-[4-(Hydroxymethyl)Phenyl]-L-Ornithinamide
CAS: 159857-80-4 · C28H40N6O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 159857-80-4
- Molecular Formula
- C28H40N6O7
- Molecular Mass
- 572.66 g/mol
Identifiers
CAS Registry Number
159857-80-4
SMILES
CC(C)[C@H](N=C(O)CCCCCN1C(=O)C=CC1=O)C(O)=N[C@@H](CCCNC(=N)O)C(=O)Nc1ccc(CO)cc1
InChI Key
AMKBTTRWLGVRER-OFVILXPXSA-N
InChI
InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/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-(Hydroxymethyl)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-(hydroxymethyl)phenyl]- Synonym
- N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide Synonym
- 6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino]-1-oxo-5-ureidopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl)hexanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 572.66 g/mol | CAS Common Chemistry |
| 572.6630000000002 g/mol | RDKit | |
| 572.663 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCCCC(NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(=O)NC2=CC=C(C=C2)CO | CAS Common Chemistry |
| InChI | InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AMKBTTRWLGVRER-OFVILXPXSA-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-(hydroxymethyl)phenyl]-L-ornithinamide | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 207.99999999999997 Ų | RDKit |
| 208.0 Ų | RDKit | |
| 195.92 Ų | chempirical lib | |
| LogP | 2.7715700000000014 | RDKit |
| 2.7716 | RDKit | |
| Molar Refractivity | 155.45629999999986 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 572.29584762 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 = 572.66 g/mol. Edit any field — others recompute live.
