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Molecule
N-[2-[4-[[(Diphenylmethoxy)Carbonyl]Amino]-2-Oxo-1(2H)-Pyrimidinyl]Acetyl]-N-[2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Ethyl]Glycine
CAS: 186046-81-1 · C39H35N5O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186046-81-1
- Molecular Formula
- C39H35N5O8
- Molecular Mass
- 701.74 g/mol
Identifiers
CAS Registry Number
186046-81-1
SMILES
O=C(O)CN(CCN=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)Cn1ccc(N=C(O)OC(c2ccccc2)c2ccccc2)nc1=O
InChI Key
YPTOIRLDQISSCH-UHFFFAOYSA-N
InChI
InChI=1S/C39H35N5O8/c45-34(23-44-21-19-33(41-37(44)48)42-39(50)52-36(26-11-3-1-4-12-26)27-13-5-2-6-14-27)43(24-35(46)47)22-20-40-38(49)51-25-32-30-17-9-7-15-28(30)29-16-8-10-18-31(29)32/h1-19,21,32,36H,20,22-25H2,(H,40,49)(H,46,47)(H,41,42,48,50)
Names and Synonyms
- N-[2-[4-[[(Diphenylmethoxy)Carbonyl]Amino]-2-Oxo-1(2H)-Pyrimidinyl]Acetyl]-N-[2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Ethyl]Glycine Systematic Name
- Glycine, N-[2-[4-[[(diphenylmethoxy)carbonyl]amino]-2-oxo-1(2H)-pyrimidinyl]acetyl]-N-[2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]ethyl]- Synonym
- Glycine, N-[[4-[[(diphenylmethoxy)carbonyl]amino]-2-oxo-1(2H)-pyrimidinyl]acetyl]-N-[2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]ethyl]- Synonym
- N-[2-[4-[[(Diphenylmethoxy)carbonyl]amino]-2-oxo-1(2H)-pyrimidinyl]acetyl]-N-[2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]ethyl]glycine Synonym
- 2-(N-(2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)ethyl)-2-(4-(((benzhydryloxy)carbonyl)amino)-2-oxopyrimidin-1(2H)-yl)acetamido)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 701.74 g/mol | CAS Common Chemistry |
| 701.7360000000002 g/mol | RDKit | |
| 701.736 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NCCN(C(=O)CN4C=CC(=NC4=O)NC(=O)OC(C=5C=CC=CC5)C=6C=CC=CC6)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C39H35N5O8/c45-34(23-44-21-19-33(41-37(44)48)42-39(50)52-36(26-11-3-1-4-12-26)27-13-5-2-6-14-27)43(24-35(46)47)22-20-40-38(49)51-25-32-30-17-9-7-15-28(30)29-16-8-10-18-31(29)32/h1-19,21,32,36H,20,22-25H2,(H,40,49)(H,46,47)(H,41,42,48,50) | CAS Common Chemistry |
| InChI Key | InChIKey=YPTOIRLDQISSCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[2-[4-[[(Diphenylmethoxy)carbonyl]amino]-2-oxo-1(2H)-pyrimidinyl]acetyl]-N-[2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]ethyl]glycine | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 176.14 Ų | RDKit |
| 182.45 Ų | chempirical lib | |
| LogP | 5.251300000000005 | RDKit |
| 5.2513 | RDKit | |
| Molar Refractivity | 192.85239999999953 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1795 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 701.2485630799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 701.74 g/mol. Edit any field — others recompute live.
