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| CAS No.: | 868540-17-4 |
|---|---|
| Name: | Carfilzomib |
| Molecular Structure: | |
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| Formula: | C40H57N5O7 |
| Molecular Weight: | 719.922 |
| Synonyms: | PX-171-007; N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-{(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}-L-phenylalaninamide; (S)-2-((S)-2-(2-(2H-1,4-oxazin-4(3H)-yl) acetamido)-4-phenylbutanamide)-4-methyl-N-((S)-1-((S)-4-methyl-1-((R)-2-methyl oxiran-2-yl)-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)pentanamide |
| EINECS: | 692-054-2 |
| Density: | 1.162g/cm3 |
| Boiling Point: | 975.627 °C at 760 mmHg |
| Flash Point: | 543.84 °C |
| PSA: | 158.47000 |
| LogP: | 4.08500 |
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Specification
The Carfilzomib, with CAS registry number 868540-17-4, has the systematic name of N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-{(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}-L-phenylalaninamide. It is an analog of epoxomicin. Inhibition of proteasome-mediated proteolysis results in a build-up of polyubiquinated proteins, which may cause cell cycle arrest, apoptosis, and inhibition of tumor growth. Its classification codes are Antineoplastic Agents and Treatment of cancer. And the chemical formula of this chemical is C40H57N5O7.
Physical properties of Carfilzomib: (1)ACD/LogP: 4.78; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 34317; (6)ACD/BCF (pH 7.4): 72850; (7)ACD/KOC (pH 5.5): 49332; (8)ACD/KOC (pH 7.4): 104724; (9)#H bond acceptors: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 158.47 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 197.527 cm3; (15)Molar Volume: 619.573 cm3; (16)Polarizability: 78.306×10-24cm3; (17)Surface Tension: 47.956 dyne/cm; (18)Density: 1.162 g/cm3; (19)Flash Point: 543.84 °C; (20)Enthalpy of Vaporization: 142.336 kJ/mol; (21)Boiling Point: 975.627 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(OC1)C)CC(C)C)Cc2ccccc2)CC(C)C)CCc3ccccc3)CN4CCOCC4
(2)InChI: InChI=1/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
(3)InChIKey: BLMPQMFVWMYDKT-NZTKNTHTBE
(4)Std. InChI: InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
(5)Std. InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N