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Molecule
N-(1-Oxopentyl)-N-[[2′-(2H-Tetrazol-5-Yl)[1,1′-Biphenyl]-4-Yl]Methyl]-L-Valine Phenylmethyl Ester
CAS: 137863-20-8 · C31H35N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137863-20-8
- Molecular Formula
- C31H35N5O3
- Molecular Mass
- 525.65 g/mol
Identifiers
CAS Registry Number
137863-20-8
SMILES
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C
InChI Key
VXKKFWDUSKMRNO-LJAQVGFWSA-N
InChI
InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1
Names and Synonyms
- N-(1-Oxopentyl)-N-[[2′-(2H-Tetrazol-5-Yl)[1,1′-Biphenyl]-4-Yl]Methyl]-L-Valine Phenylmethyl Ester Synonym
- L-Valine, N-(1-oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester Synonym
- L-Valine, N-(1-oxopentyl)-N-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester Synonym
- N-(1-Oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-L-valine phenylmethyl ester Synonym
- (S)-Benzyl 2-(N-((2′-(1H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 525.65 g/mol | CAS Common Chemistry |
| 525.6530000000002 g/mol | RDKit | |
| 525.653 g/mol | RDKit | |
| 526.661 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(N(C(=O)CCCC)CC=2C=CC(=CC2)C=3C=CC=CC3C4=NN=NN4)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VXKKFWDUSKMRNO-LJAQVGFWSA-N | CAS Common Chemistry |
| Name | N-(1-Oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-L-valine phenylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 101.07000000000001 Ų | RDKit |
| 101.07 Ų | RDKit | |
| 95.13 Ų | chempirical lib | |
| LogP | 5.820500000000005 | RDKit |
| 5.8205 | RDKit | |
| Molar Refractivity | 149.98869999999974 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3226 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 525.27398998 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 = 525.65 g/mol. Edit any field — others recompute live.
