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Molecule
Mk 0677
CAS: 159752-10-0 · C28H40N4O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 159752-10-0
- Molecular Formula
- C28H40N4O8S2
- Molecular Mass
- 624.78 g/mol
Identifiers
CAS Registry Number
159752-10-0
SMILES
CC(C)(N)C(O)=N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.CS(=O)(=O)O
InChI Key
DUGMCDWNXXFHDE-VZYDHVRKSA-N
InChI
InChI=1S/C27H36N4O5S.CH4O3S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27;1-5(2,3)4/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4)/t22-;/m1./s1
Names and Synonyms
- Mk 0677 Synonym
- Propanamide, 2-amino-N-[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methyl-, methanesulfonate (1:1) Synonym
- Propanamide, 2-amino-N-[2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methyl-, (R)-, monomethanesulfonate Synonym
- Propanamide, 2-amino-N-[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methyl-, monomethanesulfonate Synonym
- Ibutamoren mesylate Synonym
- MK 677 Synonym
- MK 0677 Synonym
- Crescendo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.78 g/mol | CAS Common Chemistry |
| 624.7820000000005 g/mol | RDKit | |
| 624.782 g/mol | RDKit | |
| 624.768 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(=O)N1CCC2(C=3C=CC=CC3N(C2)S(=O)(=O)C)CC1)COCC=4C=CC=CC4)C(N)(C)C.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H36N4O5S.CH4O3S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27;1-5(2,3)4/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4)/t22-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DUGMCDWNXXFHDE-VZYDHVRKSA-N | CAS Common Chemistry |
| Name | MK 0677 | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 179.89999999999995 Ų | RDKit |
| 179.9 Ų | RDKit | |
| LogP | 2.1096000000000017 | RDKit |
| 2.1096 | RDKit | |
| Molar Refractivity | 161.81259999999963 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 624.22875624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 624.78 g/mol. Edit any field — others recompute live.
