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Molecule
Argatroban
CAS: 74863-84-6 · C23H36N6O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74863-84-6
- Molecular Formula
- C23H36N6O5S
- Molecular Mass
- 508.65 g/mol
Identifiers
CAS Registry Number
74863-84-6
SMILES
CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChI Key
KXNPVXPOPUZYGB-IOVMHBDKSA-N
InChI
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
Names and Synonyms
- Argatroban Common Name
- 2-Piperidinecarboxylic acid, 1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, (2R,4R)- Synonym
- 2-Piperidinecarboxylic acid, 1-[5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, [2R-[1(2S*),2α,4β]]-[partial]- Synonym
- (2R,4R)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid Synonym
- MD 805 Synonym
- MCI 9038 Synonym
- Argipidine Synonym
- Argatroban Synonym
- Novastan Synonym
- OM 805 Synonym
- GN 1600 Synonym
- Slonnon Synonym
- DK 7419 Synonym
- MQPA Synonym
- Acova Synonym
- Argipidin Synonym
- Argatra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.65 g/mol | CAS Common Chemistry |
| 508.6450000000003 g/mol | RDKit | |
| 508.645 g/mol | RDKit | |
| 508.638 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(NS(=O)(=O)C=2C=CC=C3C2NCC(C)C3)CCCNC(=N)N)CCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXNPVXPOPUZYGB-IOVMHBDKSA-N | CAS Common Chemistry |
| Melting Point | 188-191 °C | CAS Common Chemistry |
| Name | Argatroban | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 177.71 Ų | RDKit |
| LogP | 0.9125700000000025 | RDKit |
| 0.9126 | RDKit | |
| Molar Refractivity | 132.59480000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 508.246789252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 508.65 g/mol. Edit any field — others recompute live.
