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Ethyl (2R,4R)-1-[(2S)-5-[[Imino(Nitroamino)Methyl]Amino]-2-[[(3-Methyl-8-Quinolinyl)Sulfonyl]Amino]-1-Oxopentyl]-4-Methyl-2-Piperidinecarboxylate
CAS: 74874-09-2 | C25H35N7O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74874-09-2
Molecular Formula:
C25H35N7O7S
Molecular Mass:
577.66 g/mol
Names and Synonyms:
Ethyl (2R,4R)-1-[(2S)-5-[[Imino(Nitroamino)Methyl]Amino]-2-[[(3-Methyl-8-Quinolinyl)Sulfonyl]Amino]-1-Oxopentyl]-4-Methyl-2-Piperidinecarboxylate
2-Piperidinecarboxylic acid, 1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-, ethyl ester, (2R,4R)-
2-Piperidinecarboxylic acid, 1-[5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-, ethyl ester, [2R-[1(S*),2α,4β]]-
Ethyl (2R,4R)-1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylate
Identifiers:
SMILES:
CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NS(=O)(=O)c1cccc2cc(C)cnc12
InChI:
InChI=1S/C25H35N7O7S/c1-4-39-24(34)20-14-16(2)10-12-31(20)23(33)19(8-6-11-27-25(26)29-32(35)36)30-40(37,38)21-9-5-7-18-13-17(3)15-28-22(18)21/h5,7,9,13,15-16,19-20,30H,4,6,8,10-12,14H2,1-3H3,(H3,26,27,29)/t16-,19+,20-/m1/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 | 577.66 g/mol | CAS Common Chemistry |
| 577.6639999999999 g/mol | RDKit | |
| 577.2318674599999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1N(C(=O)C(NS(=O)(=O)C2=CC=CC3=CC(=CN=C32)C)CCCNC(=N)NN(=O)=O)CCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H35N7O7S/c1-4-39-24(34)20-14-16(2)10-12-31(20)23(33)19(8-6-11-27-25(26)29-32(35)36)30-40(37,38)21-9-5-7-18-13-17(3)15-28-22(18)21/h5,7,9,13,15-16,19-20,30H,4,6,8,10-12,14H2,1-3H3,(H3,26,27,29)/t16-,19+,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DWOYDKNIEZWRDH-LSTHTHJFSA-N | CAS Common Chemistry |
| Name | Ethyl (2R,4R)-1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 196.72000000000003 Ų | RDKit |
| LogP | 1.4661900000000034 | RDKit |
| Molar Refractivity | 146.2149999999999 | RDKit |
