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Molecule
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
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Basic Information
- CAS Registry Number
- 74874-09-2
- Molecular Formula
- C25H35N7O7S
- Molecular Mass
- 577.66 g/mol
Identifiers
CAS Registry Number
74874-09-2
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 Key
DWOYDKNIEZWRDH-LSTHTHJFSA-N
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
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 Systematic Name
- 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)- Synonym
- 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]]- Synonym
- Ethyl (2R,4R)-1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 577.66 g/mol | CAS Common Chemistry |
| 577.6639999999999 g/mol | RDKit | |
| 577.664 g/mol | RDKit | |
| 577.657 g/mol | chempirical lib | |
| 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 |
| 196.72 Ų | RDKit | |
| 211.27 Ų | chempirical lib | |
| LogP | 1.4661900000000034 | RDKit |
| 1.4662 | RDKit | |
| Molar Refractivity | 146.2149999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.52 | RDKit |
| Exact Mass | 577.2318674599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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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 = 577.66 g/mol. Edit any field — others recompute live.
